Journal
JOURNAL OF CO2 UTILIZATION
Volume 33, Issue -, Pages 55-63Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.jcou.2019.04.022
Keywords
CO2 hydrogenation; Ni-based catalysts; SMSI; H-spillover effect; H2O formation
Funding
- National Natural Science Foundation of China [21666020, 21567016]
- National Key Research and Development Program of China [2016YFC0209302]
- Natural Science Foundation of Jiangxi Province [20171BAB213013]
- Key Laboratory Foundation of Jiangxi Province for Environment and Energy Catalysis [20181BCD40004]
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CO2 methanation mechanisms were investigated by DFT calculations on pure Ni(111), hydrogen-assisted MgO (110) and Ni/MgO surfaces to get insights into Ni and MgO roles and support effects on the mechanisms. For Ni/MgO catalysts, Ni is the active site and MgO acts as the promoter for CO2 methanation reaction. The role of Ni on the reaction is not only to decompose H-2 to H atom but also the active site for CO2 hydrogenation. Compared with the pure Ni surface, Bader charge analysis has demonstrated strong metal-support interactions between Ni and MgO distinctly improve Ni reducibility of the Ni/MgO surface. This leads to that the C terminal of CO2 gains more electrons from the Ni/MgO surface, thus promoting the process of C-terminal hydrogenation on the surface. Consequently, CO2 methanation follows the formate pathway via the H2COO* intermediate on the Ni/MgO surface, differing from the formate pathway via the HCOOH* intermediate on the Ni(111) surface. In addition, the presence of MgO support is beneficial for the OH removal and then the H2O formation during CO2 methanation, due to the H-spillover effect and the strong OH adsorption on the MgO support.
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