Regulating reconstruction of oxide-derived Cu for electrochemical CO 2 reduction toward n-propanol

• DOI: 10.1126/sciadv.adi6119
• Publication Date: 2023-10-27T18:02:44Z
• Authors: Chang Long; Xiaolong Liu; Kaiwei Wan; Yuheng Jiang; Pengfei An; Caoyu Yang; Guoling Wu; Wenyang Wang; Jun Guo; Lei Li; Kanglei Pang; Qun Li; Chunhua Cui; Shaoqin Liu; Ting Tan; Zhiyong Tang
• Keywords: Copper oxide

Oxide-derived copper (OD-Cu) is the most efficient and likely practical electrocatalyst for CO 2 reduction toward multicarbon products. However, inevitable but poorly understood reconstruction from pristine state to working of OD-Cu under strong conditions largely hinders rational construction catalysts products, especially C 3 products like n-propanol. Here, we simulate CuO Cu O into their derived by molecular dynamics, revealing that CuO-derived (CuOD-Cu) intrinsically has a richer population undercoordinated sites higher surficial atom density than counterpart O-derived (Cu OD-Cu) because vigorous oxygen removal. In situ spectroscopes disclose coordination number CuOD-Cu considerably lower OD-Cu, enabling fast kinetics reaction strengthened binding *C intermediate(s). Benefiting rich sites, achieves remarkable n-propanol faradaic efficiency up ~17.9%, whereas dominantly generates formate.