Understanding Electro-catalysis by Using Density Functional Theory
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.