Density Functional Theory Study of CO<sub>2</sub> Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces
The massive emission of CO<sub>2</sub> 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 CO<sub>2</sub>, but the mechanism of CO<su...
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MDPI AG
2023-03-01
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| Series: | Molecules |
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| author | Yushan Wang Mengting Yu Xinyi Zhang Yujie Gao Jia Liu Ximing Zhang Chunxiao Gong Xiaoyong Cao Zhaoyang Ju Yongwu Peng |
| author_facet | Yushan Wang Mengting Yu Xinyi Zhang Yujie Gao Jia Liu Ximing Zhang Chunxiao Gong Xiaoyong Cao Zhaoyang Ju Yongwu Peng |
| author_sort | Yushan Wang |
| collection | DOAJ |
| description | The massive emission of CO<sub>2</sub> 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 CO<sub>2</sub>, but the mechanism of CO<sub>2</sub> activation remains ambiguous. In this work, we performed density functional theory (DFT) calculations to investigate the hydrogenation of CO<sub>2</sub> 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 CO<sub>2</sub> hydrogenation to produce COOH. For CO<sub>2</sub> 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 CO<sub>2</sub> 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 CO<sub>2</sub> reduction over Cu-based catalysts. This study provides some fundamental aids for the rational design of efficient and stable CO<sub>2</sub>-reducing agents to mitigate CO<sub>2</sub> emission. |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T06:06:26Z |
| publishDate | 2023-03-01 |
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| series | Molecules |
| spelling | doaj.art-b4b907a16656469eaa9d401dbe9664a82023-11-17T12:56:05ZengMDPI AGMolecules1420-30492023-03-01286285210.3390/molecules28062852Density Functional Theory Study of CO<sub>2</sub> Hydrogenation on Transition-Metal-Doped Cu(211) SurfacesYushan Wang0Mengting Yu1Xinyi Zhang2Yujie Gao3Jia Liu4Ximing Zhang5Chunxiao Gong6Xiaoyong Cao7Zhaoyang Ju8Yongwu Peng9College of Chemical & Material Engineering, Quzhou University, Quzhou 324000, ChinaCollege of Chemical & Material Engineering, Quzhou University, Quzhou 324000, ChinaCollege of Chemical & Material Engineering, Quzhou University, Quzhou 324000, ChinaCollege of Chemical & Material Engineering, Quzhou University, Quzhou 324000, ChinaCollege of Chemical & Material Engineering, Quzhou University, Quzhou 324000, ChinaCollege of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou 310058, ChinaCollege of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou 310058, ChinaInstitute of Zhejiang University—Quzhou, Quzhou 324000, ChinaCollege of Chemical & Material Engineering, Quzhou University, Quzhou 324000, ChinaCollege of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou 310014, ChinaThe massive emission of CO<sub>2</sub> 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 CO<sub>2</sub>, but the mechanism of CO<sub>2</sub> activation remains ambiguous. In this work, we performed density functional theory (DFT) calculations to investigate the hydrogenation of CO<sub>2</sub> 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 CO<sub>2</sub> hydrogenation to produce COOH. For CO<sub>2</sub> 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 CO<sub>2</sub> 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 CO<sub>2</sub> reduction over Cu-based catalysts. This study provides some fundamental aids for the rational design of efficient and stable CO<sub>2</sub>-reducing agents to mitigate CO<sub>2</sub> emission.https://www.mdpi.com/1420-3049/28/6/2852CO<sub>2</sub> hydrogenationCu-based catalystBader chargeDFT |
| spellingShingle | Yushan Wang Mengting Yu Xinyi Zhang Yujie Gao Jia Liu Ximing Zhang Chunxiao Gong Xiaoyong Cao Zhaoyang Ju Yongwu Peng Density Functional Theory Study of CO<sub>2</sub> Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces Molecules CO<sub>2</sub> hydrogenation Cu-based catalyst Bader charge DFT |
| title | Density Functional Theory Study of CO<sub>2</sub> Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces |
| title_full | Density Functional Theory Study of CO<sub>2</sub> Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces |
| title_fullStr | Density Functional Theory Study of CO<sub>2</sub> Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces |
| title_full_unstemmed | Density Functional Theory Study of CO<sub>2</sub> Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces |
| title_short | Density Functional Theory Study of CO<sub>2</sub> Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces |
| title_sort | density functional theory study of co sub 2 sub hydrogenation on transition metal doped cu 211 surfaces |
| topic | CO<sub>2</sub> hydrogenation Cu-based catalyst Bader charge DFT |
| url | https://www.mdpi.com/1420-3049/28/6/2852 |
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