Understanding electro-catalysis by using density functional theory
The rapid development of catalysts requires a deep understanding of catalytic mechanisms. Since the experimental results have fallen short of the expectation of the optimal catalyst, the density functional theory (DFT) can provide invaluable mechanistic insights and predict promising catalysts. In t...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 21; no. 43; pp. 23782 - 2382 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Cambridge
Royal Society of Chemistry
2019
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| Subjects | |
| Online Access | Get full text |
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| Summary: | The rapid development of catalysts requires a deep understanding of catalytic mechanisms. Since the experimental results have fallen short of the expectation of the optimal catalyst, the density functional theory (DFT) can provide invaluable mechanistic insights and predict promising catalysts. In this perspective, we briefly summarized the advantages of DFT in atomic and electronic structures for understanding electro-catalysis. Some achievements of DFT calculations were reviewed through some examples of the considered catalytic reactions (hydrogen evolution reaction, oxygen reduction reaction, nitrogen reduction reaction, and CO
2
reduction reaction). Finally, we highlighted and analyzed the opportunities and challenges in DFT calculations used for electro-catalysis. On the road towards an optimal catalyst, the design of catalysts fused with DFT calculations promises rapid advances in the coming years.
DFT calculations are indispensable for understanding the electro-catalysis through explanation of the experimental phenomena, prediction of experimental results, and guiding of the experimental investigation. |
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| Bibliography: | Li Xin Chen is currently a PhD candidate at the School of Materials Science and Engineering, Jilin University, China. Her research interests focus on the synthesis of MoS nanomaterials and their applications in hydrogen evolution reaction and batteries. Some works were carried out in close collaboration with density functional theory calculations. 2 Zhi Wen Chen is currently a PhD candidate at the School of Materials Science and Engineering, Jilin University, China. His research interests focus on the design of catalysts combining two-dimensional materials and metals to improve the selectivity and activity through density functional theory calculations. Some works were carried out in close collaboration with experiments. Dr Jiang obtained a doctorate (PhD) in Chemistry from the University of Stuttgart, Germany in 1990. Since 1992, he is a professor at Jilin University, China. He has published more than 600 scientific articles. His publications have been cited more than 20 000 times with H-index = 77. He was elected as a Member of the EU Academy of Sciences in 2018 and an Academician of the Asia Pacific Academy of Materials in 2015. His research interests focus on the synthesis of nanomaterials as well as their applications in catalysis, energy storage and conversion, and interface thermodynamics and kinetics of nanomaterials. Zi Wen received her PhD from Jilin University in 2001. She is currently working as a professor at the School of Materials Science and Engineering, Jilin University, China. She had worked as a visiting professor in the Kwansei Gakuin University of Japan for one year. Her research interests focus on the thermodynamics of phase transformation of nanomaterials. She has published 35 scientific articles in international peer-reviewed journals. ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/c9cp04430b |