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 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 CO₂ 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.