催化作用
甲醇
镍
铟
格式化
化学
氧化物
材料科学
金属
水煤气变换反应
密度泛函理论
化学工程
氧化镍
无机化学
氧气
计算化学
有机化学
工程类
作者
Chenyang Shen,Qianqian Bao,Wenjuan Xue,Kaihang Sun,Zhitao Zhang,Xinyu Jia,Donghai Mei,Changjun Liu
标识
DOI:10.1016/j.jechem.2021.06.039
摘要
Indium oxide supported nickel catalyst has been experimentally confirmed to be highly active for CO2 hydrogenation towards methanol. In this work, the reaction mechanism for CO2 hydrogenation to methanol has been investigated on a model Ni/In2O3 catalyst, i.e., Ni4/In2O3, via the density functional theory (DFT) study. Three possible reaction pathways, i.e., the formate pathway, CO hydrogenation and the reverse water–gas-shift (RWGS) pathways, have been examined on this model catalyst. It has been demonstrated that the RWGS pathway is the most theoretically-favored for CO2 hydrogenation to methanol. The complete RWGS pathway follows CO2 + 6H → COOH + 5H → CO + H2O + 4H → HCO + H2O + 3H → H2CO + H2O + 2H → H3CO + H2O + H → H3COH + H2O. Furthermore, it has been also proved that the interfacial oxygen vacancy can serve as the active site for boosting the CO2 adsorption and charge transfer between the nickel species and indium oxide, which synergistically promotes the consecutive CO2 hydrogenation towards methanol.
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