期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 124, 期 3, 页码 1941-1949出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b08776
关键词
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资金
- Department of Chemistry at Ubon Ratchathani University
- Thailand Research Fund [RSA6280055, RTA6080005]
- Human Resource Development in Science Project Science Achievement Scholarship of Thailand (SAST)
- Japan-ASEAN Science, Technology and Innovation Platform (JASTIP)
- National Nano technology Center (NANOTEC), Thailand
In this work, we investigate the catalytic role of platinum-decorated defective CNC (Pt/dCNC) in CO2 hydrogenation to formic acid (FA) by a density functional theory (DFT) approach. The reaction follows the equation CO2(g) + H-2(g) -> HCOOH(g). Combining highly reactive Pt atoms with defective CNC provides Pt/dCNC, a reactive monodispersed atomic catalyst for CO2 hydrogenation. We propose our new mechanism of CO2 hydrogenation over the Pt/dCNC catalyst involving a H-2 dissociation and H spillover sequence that is energetically favorable. The rate-determining step is formic acid desorption that requires an energy barrier of 1.11 eV. Furthermore, our findings show that the rate of FA production is dependent on H-2 concentration. Altogether, the theoretical results support the concept of the spillover mechanism, playing a key role in promoting CO2 hydrogenation via a formate intermediate. These results improve our understanding of the mechanism involving H-2 dissociation with the H spillover process and the catalytic reactions that are very important for the development of highly efficient catalysts for CO2 conversion into FA.
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