Theoretical insights into the mechanism of photocatalytic reduction of CO2 over semiconductor catalysts |
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| Affiliation: | 1. CAS Key Laboratory of Nanosystem and Hierarchical Fabrication, National Center for Nanoscience and Technology, Beijing 100190, China;2. University of Chinese Academy of Sciences, Beijing 100049, China;1. Department of Mechanical Engineering, Kobe City College of Technology, Kobe, Hyogo 651-2194, Japan;2. Division of Frontier Materials Science and Center for Promotion of Advanced Interdisciplinary Research, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan;3. Research Institute for Light-induced Acceleration System (RILACS), Osaka Prefecture University, 1-2, Gakuen-cho, Naka-ku, Sakai, Osaka 599-8570, Japan;1. Center for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China;2. Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China;1. Laboratory of Solar Fuel, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan, 430074 Hubei, China;2. Faculty of Chemistry, School of Sciences, University of Tehran, Tehran 1417614335, Iran;1. Institutes of Physics Science and Information Technology, Anhui University, Hefei 230601, PR China;2. Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Soft Matter Chemistry, Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, PR China;3. College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou 450001, PR China;4. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Fujian Institute of Innovation, Chinese Academy of Sciences, Fuzhou, Fujian 350002, PR China;1. Center of Crystal Research, National Sun Yat-sen University, Kaohsiung 80424, Taiwan;2. Department of Materials and Optoelectronic Science, National Sun Yat-sen University, Kaohsiung 80424, Taiwan;3. Department of Chemistry, C.V.Raman Global University, Bhubaneswar 752054, India;4. Department of Chemical Engineering, BITS Pilani K K Birla Goa Campus, Goa 403726, India;1. School of Optoelectronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, PR China;2. Key Laboratory of Optoelectronic Technology & Systems (Ministry of Education), College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, PR China;3. School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, PR China |
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| Abstract: | ![]()
Photocatalytic reduction of CO2 is one important approach to alleviate greenhouse gas emission and energy crisis, which has gained huge attention in the past decades. However, the lack of understanding complex reaction mechanism impedes new catalysts design. It is also very difficult to understand the mechanism by using only experimental approaches. For this concern, theoretical calculations can effectively supplement the experimental deficiency and thus play an important role. Recently theoretical calculations have been performed on adsorption, migration and reduction of CO2 molecule on the photocatalyst surface, leading to useful information that have contributed greatly to this field. This review summarizes recent advances in first-principles calculations about CO2 photoreduction over various semiconductor photocatalysts like metal oxides, sulfides and g-C3N4. The methods, models, adsorption and reaction pathways have been discussed in detail. The perspective about future investigation on the photocatalytic reduction of CO2 using first principles calculations is also presented. |
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| Keywords: | First-principles calculations Adsorption Activation Reaction pathway |
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