Density Functional Theory for Electrocatalysis - Liao, Xiaobin; Lu, Ruihu; Xia, Lixue; Liu, Qian; Wang, Huan; Zhao, Kristin; Wang, Zhaoyang; Zhao, Yan (Energy & environmental materials (Hoboken, N.J.), 2022)
Keywords: 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