Density Functional Theory for Electrocatalysis

• Published in: Energy & environmental materials (Hoboken, N.J.) Vol. 5; no. 1; pp. 157 - 185
• Main Authors: Liao, Xiaobin, Lu, Ruihu, Xia, Lixue, Liu, Qian, Wang, Huan, Zhao, Kristin, Wang, Zhaoyang, Zhao, Yan
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc 01.01.2022
• Subjects: analysis tools; Carbon dioxide; Catalysis; Catalysts; Chemical properties; Chemical reduction; Clean energy; Computer applications; Density functional theory; descriptors; Electrocatalysis; Electrocatalysts; Electrochemistry; Energy conversion; Free energy; Fuel cells; Heat of formation; Hydrogen evolution reactions; Metal air batteries; Oxygen; Oxygen evolution reactions; Oxygen reduction reactions; Rechargeable batteries; Software; Sustainable energy; Water splitting

It is a considerably promising strategy to produce fuels and high‐value chemicals through an electrochemical conversion process in the green and sustainable energy systems. Catalysts for electrocatalytic reactions, including hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen...