{"title":"3d transition metal anchored boron nitride edge for CO2 reduction reaction: A DFT study","authors":"Wenlong Guo , Haiyue Liao , Wenhong Zeng , Xinlin Tang , Xin Lian , Peng Xiao , Guangyong Gao","doi":"10.1016/j.chemphys.2025.112616","DOIUrl":null,"url":null,"abstract":"<div><div>The reduction mechanism of CO<sub>2</sub> 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, CO<sub>2</sub> adsorption energy, selectivity and activity of CO<sub>2</sub>RR. All potential reaction pathways and free energies of CO<sub>2</sub> 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 CH<sub>4</sub>, HCOOH and CH<sub>3</sub>OH with limiting potentials of −0.82 V, −0.48 V and − 0.82 V, respectively.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112616"},"PeriodicalIF":2.4000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425000175","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/22 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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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.
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.
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