Understanding electro-catalysis by using density functional theory

• Published in: Physical chemistry chemical physics : PCCP 2019, Vol.21 (43), p.23782-2382
• Main Authors: Chen, Z. W, Chen, L. X, Wen, Z, Jiang, Q
• Format: Article
• Language: English
• Subjects: Catalysis; Catalysts; Density functional theory; Hydrogen evolution reactions; Mathematical analysis; Oxygen reduction reactions
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c9cp04430b

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.