3d transition metal anchored boron nitride edge for CO2 reduction reaction: A DFT study

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-01-22 DOI:10.1016/j.chemphys.2025.112616

Wenlong Guo , Haiyue Liao , Wenhong Zeng , Xinlin Tang , Xin Lian , Peng Xiao , Guangyong Gao

引用次数: 0

Abstract

The reduction mechanism of CO₂ on TM@BN (TM = Sc ∼ Zn) surface is investigated by density functional theory calculation. TM@BN (TM = Sc, V, Mn, Fe, Ni) are selected as potential catalysts by comparing the stability, CO₂ adsorption energy, selectivity and activity of CO₂RR. All potential reaction pathways and free energies of CO₂ conversion to C1 products are studied in detail. It is found that the protonation on C atom is more favorable than that on O atom. The results show that V@BN is a potential candidate catalyst for the production of CH₄, HCOOH and CH₃OH with limiting potentials of −0.82 V, −0.48 V and − 0.82 V, respectively.

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三维过渡金属锚定氮化硼边缘CO2还原反应：DFT研究

利用密度泛函理论计算研究了CO2在TM@BN （TM = Sc ~ Zn）表面的还原机理。通过比较CO2RR的稳定性、CO2吸附能、选择性和活性，选择TM@BN （TM = Sc， V, Mn, Fe, Ni）作为潜在催化剂。详细研究了CO2转化为C1产物的所有可能的反应途径和自由能。发现C原子上的质子化比O原子上的质子化更有利。结果表明，V@BN是生成CH4、HCOOH和CH3OH的潜在候选催化剂，其极限电位分别为−0.82 V、−0.48 V和−0.82 V。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.