纳米棒
吸附
试剂
煅烧
材料科学
电子转移
分子
催化作用
密度泛函理论
纳米技术
带隙
光化学
化学工程
化学
计算化学
物理化学
有机化学
工程类
光电子学
作者
Yong Xu,Jinhan Mo,Jianfei Long,Lingxiao Tu,Weili Dai,Lixia Yang,Shenglian Luo
标识
DOI:10.1016/j.jechem.2022.06.018
摘要
Herein, Co2P nanorods (NRs) with exposure to high-index facets (HIFs) were prepared by a special assembly-calcination method using thioacetamide (TAA) as a structure-directing reagent. The analysis of adsorption energies of S atoms on different facets as well as the surface energies of Co2P indicate that the HIFs become more stable after adsorbing S atoms. With rich unsaturated sites on HIFs, the photochemical reduction rate of CO2 over Co2P NRs is 14.5 mmol h−1 g−1 for the production of CO within 3 h. The analysis of electron transfer, bond lengths, bond angles and adsorption energies indicate that the CO2 molecules are more easily adsorbed and activated on the HIFs. The free energy calculations and d band theory demonstrate that the HIFs are conducive to reducing the formation energy barriers as well as improving the stability of the intermediate *COOH, then enhancing the catalytic performance of CO2 reduction.
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