CO activation and methanation mechanism on hexagonal close-packed Co catalysts: effect of functionals, carbon deposition and surface structure

Author:

Su Hai-Yan1234ORCID,Yu Changlin5674ORCID,Liu Jin-Xun8910114,Zhao Yonghui121314154,Ma Xiufang161718194,Luo Jie8910114,Sun Chenghua1234ORCID,Li Wei-Xue8910114ORCID,Sun Keju202122234

Affiliation:

1. School of Chemical Engineering and Energy Technology

2. Dongguan University of Technology

3. Dongguan 523808

4. China

5. School of Chemical Engineering

6. Guangdong University of Petrochemical Technology

7. Maoming 525000

8. Department of Chemical Physics

9. School of Chemistry and Materials Science

10. University of Science and Technology of China

11. Hefei 230026

12. CAS Key Laboratory of Low-Carbon Conversion Science and Engineering

13. Shanghai Advanced Research Institute

14. Chinese Academy of Science

15. Shanghai 201203

16. Shenzhen Key Laboratory of Advanced Thin Films and Applications

17. College of Physics and Optoelectronic Engineering

18. Shenzhen University

19. Shenzhen 518060

20. Key Laboratory of Applied Chemistry

21. College of Environmental and Chemical Engineering

22. Yanshan University

23. Qinhuangdao 066004

Abstract

Regardless of the functionals used and the presence of graphitic carbon, the CO methanation rate on Co(0001) is mainly controlled by CHO decomposition.

Funder

National Natural Science Foundation of China

Ministry of Science and Technology of the People's Republic of China

Dongguan University of Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

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