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

被引：0
|
作者：
Guo, Wenlong [1 ,2 ]
Liao, Haiyue [3 ]
Zeng, Wenhong [3 ]
Tang, Xinlin [3 ]
Lian, Xin [3 ]
Xiao, Peng [4 ]
Gao, Guangyong [2 ]
机构：
[1] Chongqing Normal Univ, Coll Chem, Chongqing Key Lab Green Catalysis Mat & Technol, Chongqing 401331, Peoples R China
[2] SWS Hemodislysis Care Co Ltd, Chongqing 401121, Peoples R China
[3] Chongqing Univ Sci & Technol, Coll Chem & Chem Engn, Chongqing 401331, Peoples R China
[4] Chongqing Univ, Coll Phys, Chongqing 400044, Peoples R China
来源：
CHEMICAL PHYSICS | 2025年 / 592卷
关键词：
DFT; CO2 reduction reaction; BN; SACs; OXYGEN REDUCTION; SINGLE; CATALYSTS; METHANOL; ATOMS;
D O I：
10.1016/j.chemphys.2025.112616
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The reduction mechanism of CO2 on TM@BN (TM = Sc similar to 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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页数：7
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