Hegen Zhou
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Previous Organizations / Institutes
The organizations / institutes from the scholar's other articles in the past ten years
Research Subjects
Hegen Zhou has a total of 8 co-authors. Here are the top co-authors by number of shared publications:
- Hua Jin
College of Chemical and Biological Engineering, Yichun University, Yichun 336000, China
2 shared publications - Shuping Huang
Fuzhou University, Fujian Provincial Key Laboratory of Electrochemical Energy Storage Materials, Fuzhou, Fujian, 350108, CHINA
1 shared publication - Wei Lin
State Key Laboratory of Chemistry for NBC Hazards Protection State Key Laboratory of Photocatalysis on Energy and Environment College of Chemistry Fuzhou University Fuzhou P. R. China
1 shared publication - Wen-Kai Chen
Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350116, China
1 shared publication - Yanli Li
State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350116, China
1 shared publication - Yi Li
State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University 1 , Fuzhou 350108
1 shared publication
Latest Publications
- Open Access
Mechanism of Methanol Synthesis from CO2 Hydrogenation over Cu/γ-Al2O3 Interface: Influences of Surface Hydroxylation
The adsorption and hydrogenation of carbon dioxide on γ-Al2O3(110) surface-supported copper clusters of different sizes are investigated using density functional theory calculations. Our results show that the activation of CO2 is most obvious at the Cu/γ-Al2O3 interface containing the size-selected Cu4 cluster. It is interesting that the CO2 activation is more pronounced at the partially hydroxyl-covered interface. The catalytic mechanisms of CO2 conversion to methanol at the dry and hydroxylated Cu4/γ-Al2O3 interfaces via the formate route and the pathway initiated through the hydrogenation of carbon monoxide produced by the reverse water–gas shift reaction are further explored. On both interfaces, the formate pathway is identified as the preferred reaction pathway, in which the hydrogenation of HCOO to H2COO is the rate-limiting step (RLS). However, since the surface OH group can act as a hydrogen source in some elementary reactions, unlike the dry surface, the production of H2COOH species along the formate pathway is found at the hydroxylated interface. In addition, the introduction of OH at the interface leads to an increase in the kinetic barrier of the RLS, indicating that surface hydroxylation has a negative effect on the catalytic activity of CO2 conversion to CH3OH at the Cu/γ-Al2O3 interface.
Open AccessMechanism of Methanol Synthesis from CO2 Hydrogenation over Cu/γ-Al2O3 Interface: Influences of Surface Hydroxylation
The adsorption and hydrogenation of carbon dioxide on γ-Al2O3(110) surface-supported copper clusters of different sizes are investigated using density functional theory calculations. Our results show that the activation of CO2 is most obvious at the Cu/γ-Al2O3 interface containing the size-selected Cu4 cluster. It is interesting that the CO2 activation is more pronounced at the partially hydroxyl-covered interface. The catalytic mechanisms of CO2 conversion to methanol at the dry and hydroxylated Cu4/γ-Al2O3 interfaces via the formate route and the pathway initiated through the hydrogenation of carbon monoxide produced by the reverse water–gas shift reaction are further explored. On both interfaces, the formate pathway is identified as the preferred reaction pathway, in which the hydrogenation of HCOO to H2COO is the rate-limiting step (RLS). However, since the surface OH group can act as a hydrogen source in some elementary reactions, unlike the dry surface, the production of H2COOH species along the formate pathway is found at the hydroxylated interface. In addition, the introduction of OH at the interface leads to an increase in the kinetic barrier of the RLS, indicating that surface hydroxylation has a negative effect on the catalytic activity of CO2 conversion to CH3OH at the Cu/γ-Al2O3 interface.
- Open Access
Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study
The mechanism of CO oxidation on the WO3(001) surface for gas sensing performance has been systematically investigated by means of first principles density functional theory (DFT) calculations. Our results show that the oxidation of CO molecule on the perfect WO3(001) surface induces the formation of surface oxygen vacancies, which results in an increase of the surface conductance. This defective WO3(001) surface can be re-oxidized by the O2 molecules in the atmosphere. During this step, the active O2− species is generated, accompanied with the obvious charge transfer from the surface to O2 molecule, and correspondingly, the surface conductivity is reduced. The O2− species tends to take part in the subsequent reaction with the CO molecule, and after releasing CO2 molecule, the perfect WO3(001) surface is finally reproduced. The activation energy barriers and the reaction energies associated with above surface reactions are determined, and from the kinetics viewpoint, the oxidation of CO molecule on the perfect WO3(001) surface is the rate-limiting step with an activation barrier of about 0.91 eV.
Open AccessInsight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study
The mechanism of CO oxidation on the WO3(001) surface for gas sensing performance has been systematically investigated by means of first principles density functional theory (DFT) calculations. Our results show that the oxidation of CO molecule on the perfect WO3(001) surface induces the formation of surface oxygen vacancies, which results in an increase of the surface conductance. This defective WO3(001) surface can be re-oxidized by the O2 molecules in the atmosphere. During this step, the active O2− species is generated, accompanied with the obvious charge transfer from the surface to O2 molecule, and correspondingly, the surface conductivity is reduced. The O2− species tends to take part in the subsequent reaction with the CO molecule, and after releasing CO2 molecule, the perfect WO3(001) surface is finally reproduced. The activation energy barriers and the reaction energies associated with above surface reactions are determined, and from the kinetics viewpoint, the oxidation of CO molecule on the perfect WO3(001) surface is the rate-limiting step with an activation barrier of about 0.91 eV.