Jian Shi
Research Subjects
Jian Shi has a total of 15 co-authors. Here are the top co-authors by number of shared publications:
- Jianming Yang
Xi’an Modern Chemistry Research Institute, Xi’an 710065, China
2 shared publications - Feng Hui
State Key Laboratory of Fluorine & Nitrogen Chemical, Xi’an Modern Chemistry Research Institute, Xi’an 710065, China
1 shared publication Jialin Li
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi’an Modern Chemistry Research Institute, Xi’an 710065, P. R. China
1 shared publication- Jialin Li
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi’an, Shaanxi 710065, China
1 shared publication - Jian Lu
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an, 710065, China
1 shared publication - Jun Yuan
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi’an, Shaanxi 710065, China
1 shared publication
Latest Publications
- Open Access
- 9 March 2023
- Published by American Chemical Society (ACS) in ACS Omega
- Vol. 8 (11) , 9807-9814
Molecular Dynamic Simulation of Ni–Al Alloy–H2O Reactions Using the ReaxFF Reactive Force Field
Hydrogen as clean energy can effectively solve the problems of fossil energy shortage and environmental pollution. However, traditional methods of H2 production are generally lacking in application value. The procedure for manufacturing H2 by a reaction between active metals and H2O has received wide attention due to its high efficiency. Profound insights into the mechanism and influencing factors of H2 production from active metals are insufficient. The ReaxFF reaction force field module of the Amsterdam Modeling Suite (AMS) is applied in this paper to simulate the reaction of Ni-Al alloys with H2O. It reveals the reaction route of H2 production at the atomic level. The calculation results show that Al is the most critical active site. Moreover, the H2 production capacity of the alloy varies with the crystal structure and atomic ratio. The H2 production rate decreases due to the influence of the water solvation layer and surface coverage. Oxygen reduces the H2 production capacity because oxygen reduces the active sites for H2O adsorption by forming a stable oxide layer with Al.
- 9 March 2023
- Published by American Chemical Society (ACS) in ACS Omega
- Vol. 8 (11) , 9807-9814
Open AccessMolecular Dynamic Simulation of Ni–Al Alloy–H2O Reactions Using the ReaxFF Reactive Force Field
Hydrogen as clean energy can effectively solve the problems of fossil energy shortage and environmental pollution. However, traditional methods of H2 production are generally lacking in application value. The procedure for manufacturing H2 by a reaction between active metals and H2O has received wide attention due to its high efficiency. Profound insights into the mechanism and influencing factors of H2 production from active metals are insufficient. The ReaxFF reaction force field module of the Amsterdam Modeling Suite (AMS) is applied in this paper to simulate the reaction of Ni-Al alloys with H2O. It reveals the reaction route of H2 production at the atomic level. The calculation results show that Al is the most critical active site. Moreover, the H2 production capacity of the alloy varies with the crystal structure and atomic ratio. The H2 production rate decreases due to the influence of the water solvation layer and surface coverage. Oxygen reduces the H2 production capacity because oxygen reduces the active sites for H2O adsorption by forming a stable oxide layer with Al.
- Open Access
Ru-Ti Oxide Based Catalysts for HCl Oxidation: The Favorable Oxygen Species and Influence of Ce Additive
Several Ru-Ti oxide-based catalysts were investigated for the catalytic oxidation of HCl to Cl2 in this work. The active component RuO2 was loaded on different titanium-containing supports by a facile wetness impregnation method. The Ru-Ti oxide based catalysts were characterized by XRD, N2 sorption, SEM, TEM, H2-TPR, XPS, and Raman, which is correlated with the catalytic tests. Rutile TiO2 was confirmed as the optimal support even though it has a low specific surface area. In addition to the interfacial epitaxial lattice matching and epitaxy, the extraordinary performance of Ru-Ti rutile oxide could also be attributed to the favorable oxygen species on Ru sites and specific active phase-support interactions. On the other hand, the influence of additive Ce on the RuO2/TiO2-rutile was studied. The incorporation of Ce by varied methods resulted in further oxidation of RuO2 into RuO2δ+ and a modification of the support structure. The amount of favorable oxygen species on the surface was decreased. As a result, the Deacon activity was lowered. It was demonstrated that the surface oxygen species and specific interactions of the Ru-Ti rutile oxide were critical to HCl oxidation.
Open AccessRu-Ti Oxide Based Catalysts for HCl Oxidation: The Favorable Oxygen Species and Influence of Ce Additive
Several Ru-Ti oxide-based catalysts were investigated for the catalytic oxidation of HCl to Cl2 in this work. The active component RuO2 was loaded on different titanium-containing supports by a facile wetness impregnation method. The Ru-Ti oxide based catalysts were characterized by XRD, N2 sorption, SEM, TEM, H2-TPR, XPS, and Raman, which is correlated with the catalytic tests. Rutile TiO2 was confirmed as the optimal support even though it has a low specific surface area. In addition to the interfacial epitaxial lattice matching and epitaxy, the extraordinary performance of Ru-Ti rutile oxide could also be attributed to the favorable oxygen species on Ru sites and specific active phase-support interactions. On the other hand, the influence of additive Ce on the RuO2/TiO2-rutile was studied. The incorporation of Ce by varied methods resulted in further oxidation of RuO2 into RuO2δ+ and a modification of the support structure. The amount of favorable oxygen species on the surface was decreased. As a result, the Deacon activity was lowered. It was demonstrated that the surface oxygen species and specific interactions of the Ru-Ti rutile oxide were critical to HCl oxidation.