2026-10-06T13:21:05Z https://www.scidb.cn/oai

10.57760/sciencedb.013sq 2026-09-24T14:20:30Z

2026-09-24 Optimizing *CO Interaction on Cu-Fe Bimetallic Sites Synergized with Boron and Nitrogen Co-doped Graphene for Efficient CO2 Electroreduction doi:10.57760/sciencedb.013sq en Copper-based catalysts are at the forefront of electrochemical CO2 reduction reaction (CO2RR) research for hydrocarbon generation. A central challenge, however, lies in achieving high product selectivity, hindered by the prevalence of competing reaction pathways. Rational manipulation of active site configurations is an effective strategy for precisely tuning the binding interaction with key intermediates, thereby dictating the selectivity towards desired products. Herein, we engineered an oxophilic Fe-modified Cu nanoparticles anchored on a boron- and nitrogen-codoped porous graphene matrix (CuFe-BNPG). It was found that the catalyst achieved a CH4 faradaic efficiency of 21.5 %, which is approximately 3.6 times that of the monometallic Cu counterpart (Cu-BNPG). Mechanistic investigations by experiments and theoretical calculations revealed that the incorporation of Fe efficiently optimized the binding interaction with *CO, orchestrating a beneficial energetic landscape for subsequent hydrogenation steps. Furthermore, the electron-deficient B-doped species within the BNPG substrate promoted H2O activation, enabling efficient proton transfer to adjacent CuFe sites and ultimately accelerating CH4 production. Constructing a well-defined interface between the bimetallic CuFe composites and the heteroatom-doped carbon scaffolds highlights a promising strategy for CO2 methanation. CO2RR; CuFe composite; B- and N-codoped porous graphene; *CO binding; proton-feeding Qin Li Zhang Jiayi Wang Liancheng Ma Longlong Shen Jingxiang Han Chun Yang Zhi Qin Libo Wang Qiang Zhang Guohua EMBARGO https://creativecommons.org/licenses/by-nc-nd/4.0/ dataset Science Data Bank