Carbon dioxide reduction to methane and ethanol by using boron carbide monolayer as a suitable photocatalyst

被引：1

作者：

Saadh, Mohamed J. ^{[1
]}

Jasim, Saade Abdalkareem ^{[2
]}

Fiallos, Linda Mariuxi Flores ^{[3
]}

Yadav, Anupam ^{[4
]}

Saleh, Luma Hussain ^{[5
]}

Jacome, Edwin ^{[6
]}

Gallegos, Cesar

Alawaideh, Yazen M. ^{[7
]}

Elmasry, Yasser ^{[8
]}

机构：

[1] Middle East Univ, Fac Pharm, Amman 11831, Jordan

[2] Al Maarif Univ Coll, Med Lab Tech Dept, Anbar, Iraq

[3] Escuela Super Politecn Chimborazo ESPOCH, Grp Invest GIADE, Riobamba 060155, Ecuador

[4] GLA Univ, Dept Comp Engn & Applicat, Mathura 281406, India

[5] Al Noor Univ Coll, Dept Anesthesia Tech, Nineveh, Iraq

[6] Escuela Super Politecn Chimborazo ESPOCH, Fac Mecan, Panamer Km 1 1-2, Riobamba 060155, Ecuador

[7] Middle East Univ, MEU Res Unit, Amman, Jordan

[8] King Khalid Univ, Fac Sci, Dept Math, POB 9004, Abha 61466, Saudi Arabia

来源：

关键词：

Boron carbide monolayer; Photocatalyst; Reduction ofCO2; Gibbs free energy; SINGLE-ATOM-CATALYST; ELECTROCATALYTIC REDUCTION; CO2; ELECTROREDUCTION; OXYGEN REDUCTION; HIGH-EFFICIENCY; DECOMPOSITION; SELECTIVITY; GRAPHENE; SITES; WATER;

D O I：

10.1016/j.diamond.2024.110849

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A new-type boron carbide material has been used, as an electrocatalyst for the reduction of CO2 to C2 and C1 based on the computational study. Within the current research, DFT was adopted to investigate the BC3 nanoflake as an electrocatalyst for the reduction of CO2. The optoelectronic attributes of the BC3 nanoflake indicated that BC3 nanoflake had a longer visible-light region and its band gap was 2.25 eV. Based on the spatial distribution of the LUMO and the HOMO, the introduction of boron extended the pi network of BC3 nanoflake, thereby dramatically increasing the photocatalytic efficiency. Additionally, we estimated the Gibbs free energy of each potential CO2 reaction path onto BC3 nanoflake. Based on the findings, CO2 could reduce into CH4 and CH3CH2OH with low limiting potentials of -0.41 V and -0.53 V, respectively. The current study can provide useful insights into the application of BC3 nanoflake as an encouraging photocatalyst for the reduction reaction CO2.

引用

页数：7

共 67 条

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