Yajun Ma
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Research Interests
Yajun Ma has a total of 5 co-authors. Here are the top co-authors by number of shared publications:
- Miaomiao Bai
Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, School of Chemistry and Chemical Engineering, Yulin University, Yulin 719000, China
1 shared publication - Xiaoyan Liu
Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, School of Chemistry and Chemical Engineering, Yulin University, Yulin 719000, China
1 shared publication - Xinhua Gao
Ningxia University
1 shared publication - Yu Meng
Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, School of Chemistry and Chemical Engineering, Yulin University, Yulin, China
1 shared publication - Zeyu Ma
School of Mechanical Engineering State Key Laboratory of Intelligent Construction and Healthy Operation and Maintenance of Deep Underground Engineering Sichuan University Chengdu 610065 P. R. China
1 shared publication
Latest Publications
- Open Access
Water Gas Shift Reaction Activity on Fe (110): A DFT Study
Metal Fe is one of the phases existing on iron-based catalysts for a high-temperature water gas shift reaction (WGSR), but research on the activity of metal Fe in WGSR is almost not reported. In this work, the density functional theory (DFT) method was used to systematically study the reaction activity and mechanisms of WGSR on metal Fe (110), including the dissociation of H2O, the transformation of CO and the formation of H2, as well as the analysis of surface electronic properties. The results show that (1) the direct dissociation of H2O occurs easily on Fe (110) and the energy barrier is less than 0.9 eV; (2) the generation of CO2 is difficult and its energy barrier is above 1.8 eV; (3) H migrates easily on the Fe surface and the formation of H2 also occurs with an energy barrier of 1.47 eV. Combined with the results of Fe3O4, it can be concluded that the active phase should be Fe3O4 with O vacancy defects, and the iron-rich region plays an important role in promoting the formation of H2 in WGSR.
Open AccessWater Gas Shift Reaction Activity on Fe (110): A DFT Study
Metal Fe is one of the phases existing on iron-based catalysts for a high-temperature water gas shift reaction (WGSR), but research on the activity of metal Fe in WGSR is almost not reported. In this work, the density functional theory (DFT) method was used to systematically study the reaction activity and mechanisms of WGSR on metal Fe (110), including the dissociation of H2O, the transformation of CO and the formation of H2, as well as the analysis of surface electronic properties. The results show that (1) the direct dissociation of H2O occurs easily on Fe (110) and the energy barrier is less than 0.9 eV; (2) the generation of CO2 is difficult and its energy barrier is above 1.8 eV; (3) H migrates easily on the Fe surface and the formation of H2 also occurs with an energy barrier of 1.47 eV. Combined with the results of Fe3O4, it can be concluded that the active phase should be Fe3O4 with O vacancy defects, and the iron-rich region plays an important role in promoting the formation of H2 in WGSR.