文献类型：期刊文献

英文题名：Edge-site-driven formic acid selectivity in CO2 electroreduction on ultrathin Pd nanowires

作者：Xu, Yujing[1];Wu, Hao[1];Song, Jiachang[1];Yan, Yabin[1,2];Wang, Xiaoyuan[1,2]

机构：[1]East China Univ Sci & Technol, Sch Mech Power & Engn, Key Lab Pressure Syst & Safety, Minist Educ, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Shanghai Key Lab Intelligent Sensing & Detect Tech, Shanghai 200237, Peoples R China

年份：2026

卷号：748

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20262821091437);Scopus(收录号：2-s2.0-105044298349);WOS:【SCI-EXPANDED(收录号:WOS:001824060700001)】；

基金：This work is supported by National Natural Science Foundation of China (Grant No. 52275149 and U2468210) .

语种：英文

外文关键词：Ultrathin Pd nanowires; Edge sites; Formic acid formation; Strain engineering; CO2 reduction reaction

摘要：The electrochemical reduction of CO2 into value-added chemicals offers a promising route for sustainable energy conversion, yet selectivity remains limited by competing hydrogen evolution. Herein, density functional theory calculations are employed to investigate ultrathin Pd nanowires (Pd NWs) for the CO2 reduction reaction (CO2RR). Compared with flat Pd(111) and Pd(100) surfaces, Pd NWs expose abundant (100)/(111) edge sites with low coordination and elevated d-band centers, which enhance CO2 adsorption and activation. These edge sites preferentially stabilize the *OOCH intermediate, promoting the formic acid (HCOOH) pathway while suppressing H-2 evolution. Transition-state analysis shows that adjacent adsorption sites shorten reaction distances and reduce kinetic barriers for key steps. Furthermore, uniaxial tensile strain tunes adsorption energetics, with similar to 6% strain optimizing HCOOH formation. These results reveal the origin of the high activity and selectivity of Pd NW edge sites and provide insights for designing Pd-based CO2RR electrocatalysts.