Transition Metals Embedded Siloxene as Single‐Atom Catalyst for Advanced Sulfur Host in Lithium–Sulfur Batteries: A Theoretical Study - Gong, Ning; Hu, Xuewen; Fang, Tiantian; Yang, Changyu; Xie, Tianzhu; Peng, Wenchao; Li, Yang; Zhang, Fengbao; Fan, Xiaobin (Advanced energy materials, 2022)
Keywords: Cathodes; Chemical reduction; DFT calculations; Gibbs free energy; Lithium sulfur batteries; Nanomaterials; P band; polysulfide redox reactions; Polysulfides; Reaction kinetics; shuttle effect; siloxene; Single atom catalysts; Transition metals