Bernard M'Passi-Mabiala
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Bernard M'Passi-Mabiala has a total of 67 co-authors. Here are the top co-authors by number of shared publications:
- Abdulrafiu Tunde Raji
University of South Africa
6 shared publications - Dick Hartmann Douma
Faculté des Sciences et Techniques, Université Marien Ngouabi, Brazzaville BP.69, Congo
6 shared publications - Maryse Dadina Nkoua Ngavouka
Faculté des Sciences et Techniques, Université Marien Ngouabi, Brazzaville BP.69, Congo
5 shared publications - B. R. Malonda-Boungou
Univ Marten Ngouabi, Fac Sci & Tech, Grp Simulat Numer Magnetisme & Catalyse, PB 69, Brazzaville, Rep Congo
4 shared publications C. Demangeat
UFR de Physique et d’Ingénierie, 3 rue de l’Université, Strasbourg, France
4 shared publications- Stephane Kenmoe
Department of Theoretical Chemistry University Duisburg‐Essen D‐45141 Essen Germany
4 shared publications
Latest Publications
- Open Access
Agricultural and Forestry Residues as Sustainable Bioenergy Resources in the Republic of the Congo: Quantification and Energy Potential Assessment
In the context of increasing energy demand and limited access to clean cooking and heating fuels in the Republic of Congo, agricultural and forestry residues represent a promising resource for energy production. This study aims to identify, quantify and assess the energy potential of the residues generated across eight departments of the country. Ten residues were characterized: sugarcane bagasse, peanut shells, corn stalks and cobs, rice husks, cassava stalks and peelings, sawdust, wood chips and wood slabs. Proximate analyses were carried out using a muffle furnace and an oven, while the calorific value was estimated using empirical formulas. Results of the proximate analysis showed that moisture content ranged from 8.80 ± 0.14% to 45.17 ± 1.57%, ash content from 1.00 ± 0.23 to 15.07 ± 0.15%, volatile matter content from 67.86 ± 0.02 to 82.14 ± 0.14% and fixed carbon content from 12.13 ± 0.33 to 19.87 ± 0.37%. The lower calorific value ranged between 14.98 and 18.04 MJ/kg. Approximately 137,921.16 tons of the assessed residues were estimated to be generated in 2025, corresponding to a first-order theoretical energy potential of approximately 1876.78 TJ/year. These findings provide useful evidence for public policies aimed at promoting the sustainable valorization of agricultural, agro-industrial, and forestry residues, diversifying the national energy mix and supporting the development of decentralized bioenergy systems in the Republic of Congo.
Open AccessAgricultural and Forestry Residues as Sustainable Bioenergy Resources in the Republic of the Congo: Quantification and Energy Potential Assessment
In the context of increasing energy demand and limited access to clean cooking and heating fuels in the Republic of Congo, agricultural and forestry residues represent a promising resource for energy production. This study aims to identify, quantify and assess the energy potential of the residues generated across eight departments of the country. Ten residues were characterized: sugarcane bagasse, peanut shells, corn stalks and cobs, rice husks, cassava stalks and peelings, sawdust, wood chips and wood slabs. Proximate analyses were carried out using a muffle furnace and an oven, while the calorific value was estimated using empirical formulas. Results of the proximate analysis showed that moisture content ranged from 8.80 ± 0.14% to 45.17 ± 1.57%, ash content from 1.00 ± 0.23 to 15.07 ± 0.15%, volatile matter content from 67.86 ± 0.02 to 82.14 ± 0.14% and fixed carbon content from 12.13 ± 0.33 to 19.87 ± 0.37%. The lower calorific value ranged between 14.98 and 18.04 MJ/kg. Approximately 137,921.16 tons of the assessed residues were estimated to be generated in 2025, corresponding to a first-order theoretical energy potential of approximately 1876.78 TJ/year. These findings provide useful evidence for public policies aimed at promoting the sustainable valorization of agricultural, agro-industrial, and forestry residues, diversifying the national energy mix and supporting the development of decentralized bioenergy systems in the Republic of Congo.
- Open Access
Solar Energy Potential for the Sustainable Energy Transition in the Republic of the Congo
The Republic of the Congo is facing significant challenges in terms of access to electricity, particularly in the extensive rural and remote areas. A reliable assessment of solar resources and photovoltaic (PV) potential is needed to support the development of decentralized sustainable energy solutions. This study evaluates the potential for photovoltaic electricity production in Brazzaville based on in situ radiation measurements. The potential was extended across the country using satellite data from SolarGIS through calibration, although this requires further validation of satellite data in certain transition zones, ranging from the southern savannas to the dense equatorial forests in the north of the country. Measurements taken over a year at the Cité Scientifique de Brazzaville using LP02 and CS300 pyranometers were compared to SolarGIS estimates using statistical performance indicators. There is better agreement between these sensors, with R2 = 0.80 and an RMSE = 0.47 kWh/m2/day. However, we observed between the SolarGIS data and the LP02 measurements an R2 = 0.91 and an RMSE = 0.17 kWh/m2/day (3.8%), whereas with the CS300 we obtained R2 = 0.77 and RMSE = 0.59 kWh/m2/day (14%), which shows a better performance of LP02 compared with CS300. In terms of photovoltaic energy production, the average photovoltaic solar yield was estimated at 3.9 kWh/kWp/day for the LP02 and 3.5 kWh/kWp/day for the CS300, with an annual yield of approximately 1424 kWh/kWp for the LP02, corresponding to estimated discrepancies in photovoltaic production of 0.14 kWh/kWp/day. Based on this, we estimated that a 50 kWp photovoltaic solar system would produce approximately an annual power of 71,200 kWh, which would supply 285 households for a village. These results confirm both the significant potential of solar photovoltaics for decentralized rural electrification and the usefulness of calibrated SolarGIS data for assessing solar resources in areas with limited site-level data. These efforts align well with the planning and investment needs deployed by the Republic of Congo to ensure sustainable electrification of rural areas (PND 2022–2026; National Energy Pact (NEP) and Mission 300).
Open AccessSolar Energy Potential for the Sustainable Energy Transition in the Republic of the Congo
The Republic of the Congo is facing significant challenges in terms of access to electricity, particularly in the extensive rural and remote areas. A reliable assessment of solar resources and photovoltaic (PV) potential is needed to support the development of decentralized sustainable energy solutions. This study evaluates the potential for photovoltaic electricity production in Brazzaville based on in situ radiation measurements. The potential was extended across the country using satellite data from SolarGIS through calibration, although this requires further validation of satellite data in certain transition zones, ranging from the southern savannas to the dense equatorial forests in the north of the country. Measurements taken over a year at the Cité Scientifique de Brazzaville using LP02 and CS300 pyranometers were compared to SolarGIS estimates using statistical performance indicators. There is better agreement between these sensors, with R2 = 0.80 and an RMSE = 0.47 kWh/m2/day. However, we observed between the SolarGIS data and the LP02 measurements an R2 = 0.91 and an RMSE = 0.17 kWh/m2/day (3.8%), whereas with the CS300 we obtained R2 = 0.77 and RMSE = 0.59 kWh/m2/day (14%), which shows a better performance of LP02 compared with CS300. In terms of photovoltaic energy production, the average photovoltaic solar yield was estimated at 3.9 kWh/kWp/day for the LP02 and 3.5 kWh/kWp/day for the CS300, with an annual yield of approximately 1424 kWh/kWp for the LP02, corresponding to estimated discrepancies in photovoltaic production of 0.14 kWh/kWp/day. Based on this, we estimated that a 50 kWp photovoltaic solar system would produce approximately an annual power of 71,200 kWh, which would supply 285 households for a village. These results confirm both the significant potential of solar photovoltaics for decentralized rural electrification and the usefulness of calibrated SolarGIS data for assessing solar resources in areas with limited site-level data. These efforts align well with the planning and investment needs deployed by the Republic of Congo to ensure sustainable electrification of rural areas (PND 2022–2026; National Energy Pact (NEP) and Mission 300).
- Open Access
- 31 July 2026
- Published by MDPI AG in Preprints.org
Agricultural and Forestry Residues as Sustainable Bioenergy Resources in the Republic of the Congo: Quantification, Characterization and Energy Potential Assessment
In the context of increasing energy demand and limited access to clean cooking and heating fuels in the Republic of Congo, agricultural and forestry residues represent a promising resource for energy production. The aim of this study is to identify, quantify and assess the energy potential of the residues generated across eight departments of the Country. Ten residues were characterized: sugarcane bagasse, peanut shells, corn stalks and cobs, rice husks, cassava stalks and peelings, sawdust, wood chips and wood slabs. Proximate analyses were carried out using a muffle furnace and an oven, while the calorific value was estimated using empirical formulas. Results of proximate analysis showed that moisture content ranged between 8.80 ± 0.14 % and 45.17 ± 1.57 %, ash content from 1.00 ± 0.23 to 15.07 ± 0.15 %, volatile matter content from 67.86 ± 0.02 to 82.14 ± 0.14 % and fixed carbon content from 12.13 ± 0.33 to 19.87 ± 0.37 %. The lower calorific value ranged between 14.98 and 18.04 MJ/kg. Approximately 137 921.16 tonnes of available residues were generated in 2025, representing an estimated energy potential of 1876.78 TJ/year. These residues constitute a significant resource for solid biofuel production and decentralized electricity generation.
- 31 July 2026
- Published by MDPI AG in Preprints.org
Open AccessAgricultural and Forestry Residues as Sustainable Bioenergy Resources in the Republic of the Congo: Quantification, Characterization and Energy Potential Assessment
In the context of increasing energy demand and limited access to clean cooking and heating fuels in the Republic of Congo, agricultural and forestry residues represent a promising resource for energy production. The aim of this study is to identify, quantify and assess the energy potential of the residues generated across eight departments of the Country. Ten residues were characterized: sugarcane bagasse, peanut shells, corn stalks and cobs, rice husks, cassava stalks and peelings, sawdust, wood chips and wood slabs. Proximate analyses were carried out using a muffle furnace and an oven, while the calorific value was estimated using empirical formulas. Results of proximate analysis showed that moisture content ranged between 8.80 ± 0.14 % and 45.17 ± 1.57 %, ash content from 1.00 ± 0.23 to 15.07 ± 0.15 %, volatile matter content from 67.86 ± 0.02 to 82.14 ± 0.14 % and fixed carbon content from 12.13 ± 0.33 to 19.87 ± 0.37 %. The lower calorific value ranged between 14.98 and 18.04 MJ/kg. Approximately 137 921.16 tonnes of available residues were generated in 2025, representing an estimated energy potential of 1876.78 TJ/year. These residues constitute a significant resource for solid biofuel production and decentralized electricity generation.
- 29 May 2026
- Published by Wiley in Physica Status Solidi (b)
- Vol. 263 (6)
Molecular Adsorption of Metal‐Phthalocyanine (M = Cu, Fe, Ni) on a Single Vacancy, B‐ and N‐Doped Graphene Surface: An Ab Initio DFT Investigation of Structural, Electronic, and Magnetic Properties
We report ab‐initio DFT calculations of metal‐phthalocyanines (MPcs; M = Cu, Fe, Ni) adsorbed on graphene containing a single‐vacancy (SVG), B‐ or N‐dopant defects, i.e., MPcSVG, MPcBGr, and MPcNGr respectively. The MPcs are adsorbed with adsorption energies () ranging from −2.40 eV to −2.81 eV, which suggest strong adsorption and a chemisorption process. Also, MPcZ (M = Fe, Cu, Ni; Z = SVG, BGr, and NGr) are metallic and magnetic, the latter being largely contributed by the metallic M. In most cases, the magnetic moment of associated MPc in MPcD is either enhanced or remained the same (i.e., relative to free molecular MPc) after adsorption. Furthermore, both CuPc and FePc molecule retained their out‐of‐plane magnetic anisotropy energy (MAE) when deposited on the SVG and BGr. The perpendicular MAE coupled with strong in CuPcSVG, MPcBGr ( M = Cu, Fe), and in CuPcNGr, make them potential nanocomposites for molecular spintronics applications.
- 29 May 2026
- Published by Wiley in Physica Status Solidi (b)
- Vol. 263 (6)
Molecular Adsorption of Metal‐Phthalocyanine (M = Cu, Fe, Ni) on a Single Vacancy, B‐ and N‐Doped Graphene Surface: An Ab Initio DFT Investigation of Structural, Electronic, and Magnetic Properties
We report ab‐initio DFT calculations of metal‐phthalocyanines (MPcs; M = Cu, Fe, Ni) adsorbed on graphene containing a single‐vacancy (SVG), B‐ or N‐dopant defects, i.e., MPcSVG, MPcBGr, and MPcNGr respectively. The MPcs are adsorbed with adsorption energies () ranging from −2.40 eV to −2.81 eV, which suggest strong adsorption and a chemisorption process. Also, MPcZ (M = Fe, Cu, Ni; Z = SVG, BGr, and NGr) are metallic and magnetic, the latter being largely contributed by the metallic M. In most cases, the magnetic moment of associated MPc in MPcD is either enhanced or remained the same (i.e., relative to free molecular MPc) after adsorption. Furthermore, both CuPc and FePc molecule retained their out‐of‐plane magnetic anisotropy energy (MAE) when deposited on the SVG and BGr. The perpendicular MAE coupled with strong in CuPcSVG, MPcBGr ( M = Cu, Fe), and in CuPcNGr, make them potential nanocomposites for molecular spintronics applications.
- Open Access
- 24 February 2026
- Published by Elsevier in Physics Open
- Vol. 26
Lanthanum and Oxygen vacancy effect on the ground state properties of bulk La0.75Ca0.25MnO3: A DFT+U study
- 24 February 2026
- Published by Elsevier in Physics Open
- Vol. 26
Open AccessLanthanum and Oxygen vacancy effect on the ground state properties of bulk La0.75Ca0.25MnO3: A DFT+U study
- 12 February 2026
- Published by IOP Publishing in Physica Scripta
- Vol. 101 (7) , 075901
The effect of Gd doping on the ground state electronic and magnetic properties of bulk CaMnO 3 : a DFT+U study
The ground state structural, electronic and magnetic properties of CaMnO 3 , Ca 0.875 Gd 0.125 MnO 3 and Ca 0.75 Gd 0.25 MnO 3 have been investigated by mean of spin polarized DFT+U calculations using plane waves and pseudopotential method, in order to understand the influence of Gd doping on the electronic and magnetic properties of CaMnO 3 material. CaMnO 3 is a G-type antiferromagnetic insulator; Ca 0.875 Gd 0.125 MnO 3 and Ca 0.75 Gd 0.25 MnO 3 stabilize in the orthorhombic pnma antiferromagnetic and ferromagnetic metallic respectively, in agreement with experimental results. As the doping concentration increases, the volume and magnetic moment of each manganese atom both increase. This observed change of behavior is due to the double exchange between Mn 4+ and Mn 3+ on the one hand and to the presence of the magnetic ion Gd 3+ , highlighting the sensitivity of CaMnO 3 material to the internal magnetic field, making it a potential candidate in magnetic tunneling junctions and magnetic field sensors.
- 12 February 2026
- Published by IOP Publishing in Physica Scripta
- Vol. 101 (7) , 075901
The effect of Gd doping on the ground state electronic and magnetic properties of bulk CaMnO 3 : a DFT+U study
The ground state structural, electronic and magnetic properties of CaMnO 3 , Ca 0.875 Gd 0.125 MnO 3 and Ca 0.75 Gd 0.25 MnO 3 have been investigated by mean of spin polarized DFT+U calculations using plane waves and pseudopotential method, in order to understand the influence of Gd doping on the electronic and magnetic properties of CaMnO 3 material. CaMnO 3 is a G-type antiferromagnetic insulator; Ca 0.875 Gd 0.125 MnO 3 and Ca 0.75 Gd 0.25 MnO 3 stabilize in the orthorhombic pnma antiferromagnetic and ferromagnetic metallic respectively, in agreement with experimental results. As the doping concentration increases, the volume and magnetic moment of each manganese atom both increase. This observed change of behavior is due to the double exchange between Mn 4+ and Mn 3+ on the one hand and to the presence of the magnetic ion Gd 3+ , highlighting the sensitivity of CaMnO 3 material to the internal magnetic field, making it a potential candidate in magnetic tunneling junctions and magnetic field sensors.
- 2 December 2025
- Published by Springer Nature in Applied Physics A
- Vol. 131 (12) , 1033
Fe$_{x}$Ni$_{1-x}$ alloy on W(110) surface: Ab-initio studies of structures, electronic and magnetic interactions- 2 December 2025
- Published by Springer Nature in Applied Physics A
- Vol. 131 (12) , 1033
Fe$_{x}$Ni$_{1-x}$ alloy on W(110) surface: Ab-initio studies of structures, electronic and magnetic interactions- Open Access
- 2 January 2025
- Published by MDPI AG in Applied Sciences
- Vol. 15 (1) , 371
Characterization of Congolese Woody Biomass and Its Potential as a Bioenergy Source
This study assesses and characterizes six woody biomass (WB) species commonly harvested in the Republic of Congo: Millettia laurentii (WB1), Millettia eetveldeana (WB2), Hymenocardia ulmoides (WB3), Markhamia tomentosa (WB4), Pentaclethra eetveldeana (WB5), and Hymenocardia acida (WB6). Characterization was performed using proximate analysis with a Thermo Gravimetric Analyser (TGA), ultimate analysis with a CHNS Analyser, higher heating value (HHV) determination, metal content analysis by X-ray fluorescence (XRF), and aboveground biomass (AGB) estimation. The proximate analysis results showed that volatile matter varied between 74.6% and 77.3%, while the ultimate analysis indicated that carbon content ranged from 43% to 46%, with low nitrogen content. XRF analysis revealed low levels of heavy metals in all samples. The HHV results, using three models (Dulong’s equation, Friedl, and proximate analysis), showed higher values with Friedl’s method (17.3–18.2 MJ/kg) and proximate analysis (15.26–19.23 MJ/kg) compared to Dulong’s equation (13.9–14.9 MJ/kg). Savannah biomass (WB6) exhibited high AGB (7.28 t), 14.55 t/ha, and carbon stock (7.28 t). Compared to forest biomass, savannah biomass presents a higher potential for bioenergy production. Minimal statistical analysis of wood biomass showed that parameters such as volatile matter (VM), carbon (C), hydrogen (H), and calculated HHV have low variability, suggesting the biomass is relatively homogeneous. However, moisture and nitrogen showed significant standard deviations, indicating variability in storage conditions or sample nature. Statistical analysis of forest biomass estimation revealed different mean values for diameter, AGB (t and t/ha), and carbon stock, with high standard deviations, indicating a heterogeneous forest with both young and mature trees. These analyses and estimates indicate that these WB species are suitable for biofuel and bioenergy production using gasification, pyrolysis, and combustion processes. Among these thermochemical processes, gasification is the most efficient compared to combustion and pyrolysis.
- 2 January 2025
- Published by MDPI AG in Applied Sciences
- Vol. 15 (1) , 371
Open AccessCharacterization of Congolese Woody Biomass and Its Potential as a Bioenergy Source
This study assesses and characterizes six woody biomass (WB) species commonly harvested in the Republic of Congo: Millettia laurentii (WB1), Millettia eetveldeana (WB2), Hymenocardia ulmoides (WB3), Markhamia tomentosa (WB4), Pentaclethra eetveldeana (WB5), and Hymenocardia acida (WB6). Characterization was performed using proximate analysis with a Thermo Gravimetric Analyser (TGA), ultimate analysis with a CHNS Analyser, higher heating value (HHV) determination, metal content analysis by X-ray fluorescence (XRF), and aboveground biomass (AGB) estimation. The proximate analysis results showed that volatile matter varied between 74.6% and 77.3%, while the ultimate analysis indicated that carbon content ranged from 43% to 46%, with low nitrogen content. XRF analysis revealed low levels of heavy metals in all samples. The HHV results, using three models (Dulong’s equation, Friedl, and proximate analysis), showed higher values with Friedl’s method (17.3–18.2 MJ/kg) and proximate analysis (15.26–19.23 MJ/kg) compared to Dulong’s equation (13.9–14.9 MJ/kg). Savannah biomass (WB6) exhibited high AGB (7.28 t), 14.55 t/ha, and carbon stock (7.28 t). Compared to forest biomass, savannah biomass presents a higher potential for bioenergy production. Minimal statistical analysis of wood biomass showed that parameters such as volatile matter (VM), carbon (C), hydrogen (H), and calculated HHV have low variability, suggesting the biomass is relatively homogeneous. However, moisture and nitrogen showed significant standard deviations, indicating variability in storage conditions or sample nature. Statistical analysis of forest biomass estimation revealed different mean values for diameter, AGB (t and t/ha), and carbon stock, with high standard deviations, indicating a heterogeneous forest with both young and mature trees. These analyses and estimates indicate that these WB species are suitable for biofuel and bioenergy production using gasification, pyrolysis, and combustion processes. Among these thermochemical processes, gasification is the most efficient compared to combustion and pyrolysis.
- Open Access
- 1 January 2025
- Published by Science Publications in American Journal of Engineering and Applied Sciences
- Vol. 18 (1) , 11-27
Analysis of the Operation of DC Interconnected Households PV under Weather Conditions
Installing Photovoltaic (PV) systems is becoming a viable solution for rural areas, with an innovative approach consisting of interconnecting autonomous PV-powered households. This study analyses the performance of interconnected autonomous PV households under different weather conditions using the Matlab Simulink R2016a software. Over and above this interconnection analysis, in this study, a new mathematical model to predict PV power is also proposed and compared to the simulation's results and other approaches allowing to prosumer to control their interconnection to others. The interconnection demonstrated the improving performance of microgrids and mutual energy compensation, increasing efficiency by 9% in houses with a deficit. To manage the energy flow of these autonomous houses, the households' energy management is independent and the bus Voltage (Vdc) is maintained at around 52V, corresponding to the maximum bus voltage setpoint, thanks to integrated Proportional control (PI). The results of the simulation of the interconnection using the Matlab Simulink R2016a software show that irradiation and temperature have an impact on photovoltaic production and the results of the new mathematical approach are approximately 2% of those of the simulations.
- 1 January 2025
- Published by Science Publications in American Journal of Engineering and Applied Sciences
- Vol. 18 (1) , 11-27
Open AccessAnalysis of the Operation of DC Interconnected Households PV under Weather Conditions
Installing Photovoltaic (PV) systems is becoming a viable solution for rural areas, with an innovative approach consisting of interconnecting autonomous PV-powered households. This study analyses the performance of interconnected autonomous PV households under different weather conditions using the Matlab Simulink R2016a software. Over and above this interconnection analysis, in this study, a new mathematical model to predict PV power is also proposed and compared to the simulation's results and other approaches allowing to prosumer to control their interconnection to others. The interconnection demonstrated the improving performance of microgrids and mutual energy compensation, increasing efficiency by 9% in houses with a deficit. To manage the energy flow of these autonomous houses, the households' energy management is independent and the bus Voltage (Vdc) is maintained at around 52V, corresponding to the maximum bus voltage setpoint, thanks to integrated Proportional control (PI). The results of the simulation of the interconnection using the Matlab Simulink R2016a software show that irradiation and temperature have an impact on photovoltaic production and the results of the new mathematical approach are approximately 2% of those of the simulations.
- Open Access
Adsorption Behaviour of Pb and Cd on Graphene Oxide Nanoparticle from First-Principle Investigations
Graphene oxide (GO) is considered as a promising adsorbent material for the removal of metal from aqueous environments. Here, we have used the density functional theory (DFT) approach and a combination of parameters to characterise the interactions of GO with lead (Pb) and cadmium (Cd), i.e., typical harmful metals often found in water. Our model systems consist of a singly and doubly adsorbed neutral (, ) and charged (, ) atoms adsorbed on the GO nanoparticle of the chemical formula . We show that a single charged metal ion binds more strongly than a neutral atom of the same type. Moreover, to determine the possibility of multiple adsorptions of the GO nanoparticle, two metal atoms of the same species were co-adsorbed on its surface. We found a site-dependent adsorption energy such that when two atoms of the same specie are adsorbed at sites and , the binding energy per atom depends on whether one of the two atoms is adsorbed firstly on the or sites. Furthermore, the binding energy per atom for the two co-adsorbed atoms of the same specie (i.e., neutral or charged) is less than the binding energy of a singly adsorbed atom. This suggests that atoms may become less likely to be adsorbed on the GO nanoparticle when their concentration increases. We adduce the origin of this observation to be interplay between the metal–metal interaction on the one hand and GO–metal on the other, with the former resulting in less binding for the charged adsorbed metals in particular, due to repulsive interaction between two positively charged ions. The frontier molecular orbitals analysis and the calculated global reactivity descriptors of the respective GO–metal complexes revealed that all the GO–metal complexes have a smaller HOMO–LUMO gap (HLG) relative to that of pristine metal-free GO nanoparticle. This may indicate that although the GO–metal complexes are stable, they are less stable compared to metal-free GO nanoparticles. The negative values of the chemical potentials obtained for all the GO–metal complexes further confirm their stability. Our work differs from previous experimental studies in that those lacked details of the interaction mechanisms between GO, Pb and Cd, as well as previous theoretical studies which used limited numbers of parameters to characterise the GO–metal interactions. Rather, we present a set of parameters or descriptors which provide comprehensive physical and electronic characterisation of GO–metal systems as obtained via the DFT calculations. These parameters, along with those reported in previous studies, may find applications in rational design and high-throughput screening of graphene-based materials for water purification, as an example.Open AccessAdsorption Behaviour of Pb and Cd on Graphene Oxide Nanoparticle from First-Principle Investigations
Graphene oxide (GO) is considered as a promising adsorbent material for the removal of metal from aqueous environments. Here, we have used the density functional theory (DFT) approach and a combination of parameters to characterise the interactions of GO with lead (Pb) and cadmium (Cd), i.e., typical harmful metals often found in water. Our model systems consist of a singly and doubly adsorbed neutral (, ) and charged (, ) atoms adsorbed on the GO nanoparticle of the chemical formula . We show that a single charged metal ion binds more strongly than a neutral atom of the same type. Moreover, to determine the possibility of multiple adsorptions of the GO nanoparticle, two metal atoms of the same species were co-adsorbed on its surface. We found a site-dependent adsorption energy such that when two atoms of the same specie are adsorbed at sites and , the binding energy per atom depends on whether one of the two atoms is adsorbed firstly on the or sites. Furthermore, the binding energy per atom for the two co-adsorbed atoms of the same specie (i.e., neutral or charged) is less than the binding energy of a singly adsorbed atom. This suggests that atoms may become less likely to be adsorbed on the GO nanoparticle when their concentration increases. We adduce the origin of this observation to be interplay between the metal–metal interaction on the one hand and GO–metal on the other, with the former resulting in less binding for the charged adsorbed metals in particular, due to repulsive interaction between two positively charged ions. The frontier molecular orbitals analysis and the calculated global reactivity descriptors of the respective GO–metal complexes revealed that all the GO–metal complexes have a smaller HOMO–LUMO gap (HLG) relative to that of pristine metal-free GO nanoparticle. This may indicate that although the GO–metal complexes are stable, they are less stable compared to metal-free GO nanoparticles. The negative values of the chemical potentials obtained for all the GO–metal complexes further confirm their stability. Our work differs from previous experimental studies in that those lacked details of the interaction mechanisms between GO, Pb and Cd, as well as previous theoretical studies which used limited numbers of parameters to characterise the GO–metal interactions. Rather, we present a set of parameters or descriptors which provide comprehensive physical and electronic characterisation of GO–metal systems as obtained via the DFT calculations. These parameters, along with those reported in previous studies, may find applications in rational design and high-throughput screening of graphene-based materials for water purification, as an example.