Mechanism insight into MnO for CHx(x = 1 to 3) hydrogenation and C1-C1 coupling processes on Co(0001) surface: A DFT and kMC study

Chi, Suocheng; Huang, Heyuan; Yu, Yingzhe; Zhang, Minhua

doi:10.1016/j.apsusc.2022.152840

Cited by 4 publications

(1 citation statement)

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“…Generally, the catalytic performance is attributed to the electronic properties [ 28 , 40 , 41 ]. The addition of a small number of additives could change the morphology of the catalyst or modify the electronic properties of the active phase metal Cu.…”

Section: Resultsmentioning

confidence: 99%

Density Functional Theory Study of CO2 Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces

Wang

Zhang

et al. 2023

Molecules

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The massive emission of CO2 has caused a series of environmental problems, including global warming, which exacerbates natural disasters and human health. Cu-based catalysts have shown great activity in the reduction of CO2, but the mechanism of CO2 activation remains ambiguous. In this work, we performed density functional theory (DFT) calculations to investigate the hydrogenation of CO2 on Cu(211)-Rh, Cu(211)-Ni, Cu(211)-Co, and Cu(211)-Ru surfaces. The doping of Rh, Ni, Co, and Ru was found to enhance CO2 hydrogenation to produce COOH. For CO2 hydrogenation to produce HCOO, Ru plays a positive role in promoting CO dissociation, while Rh, Ni, and Co increase the barriers. These results indicate that Ru is the most effective additive for CO2 reduction in Cu-based catalysts. In addition, the doping of Rh, Ni, Co, and Ru alters the electronic properties of Cu, and the activity of Cu-based catalysts was subsequently affected according to differential charge analysis. The analysis of Bader charge shows good predictions for CO2 reduction over Cu-based catalysts. This study provides some fundamental aids for the rational design of efficient and stable CO2-reducing agents to mitigate CO2 emission.

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Section: Resultsmentioning

confidence: 99%