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Understanding Electro-catalysis by Using Density Functional Theory

Abstract

The rapid development of catalysis requires a deep understanding of catalytic mechanisms. Only experimental results have fallen short of the expectation of the optimal catalyst, density functional theory (DFT) could provide invaluable mechanistic insight and predict promising catalysts. In this perspective, we briefly summarize the advantages of DFT in atomic and electronic structures for understanding electro-catalysis. Some achievements of DFT calculations are reviewed through some examples of considered catalytic reactions (hydrogen evolution reaction, oxygen reduction reaction, nitrogen reduction reaction, and CO2 reduction reaction). Finally, we highlight and analyze opportunities and challenges of DFT calculation used for electro-catalysis. On the road towards an optimal catalyst, the design of catalysts fused with DFT calculation that promises rapid advances in the coming years.

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Publication details

The article was received on 09 Aug 2019, accepted on 10 Oct 2019 and first published on 11 Oct 2019


Article type: Perspective
DOI: 10.1039/C9CP04430B
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Understanding Electro-catalysis by Using Density Functional Theory

    Z. W. Chen, L. X. Chen, Z. Wen and Q. Jiang, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP04430B

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