Reduction of carbon dioxide to methane and ethanol on the surface of graphyne-like boron nitride (BNyen) monolayer: A DFT study

被引：0

作者：

Saadh, Mohamed J. ^{[1
]}

Mahal, Ahmed ^{[2
]}

Tawfiq, Maha Mohammed ^{[3
]}

Hussein, Abbas Hameed Abdul ^{[4
]}

Mansoor, Aseel Salah ^{[5
]}

Radi, Usama Kadem ^{[6
]}

Obaidullah, Ahmad J. ^{[7
]}

Singh, Parminder ^{[8
]}

Elawady, Ahmed ^{[9
]}

机构：

[1] Faculty of Pharmacy, Middle East University, Amman,11831, Jordan

[2] Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Kurdistan Region, Erbil, Iraq

[3] Department of Optics Techniques, Health and Medical Techniques College, Alnoor University, Mosul, Iraq

[4] Research Center, Ahl Al-Bayt University, Kerbala, Iraq

[5] Research Center, Gilgamesh Ahliya University, Baghdad, Iraq

[6] Collage of Pharmacy, National University of Science and Technology, Dhi Qar, 64001, Iraq

[7] Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P. O. Box 2457, Riyadh,11451, Saudi Arabia

[8] Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Punjab, Rajpura,140401, India

[9] College of Technical Engineering, The Islamic University, Najaf, Iraq

来源：

Journal of Physics and Chemistry of Solids | 2025年 / 196卷

关键词：

Carbon dioxide - Gibbs free energy - Monolayers;

D O I：

10.1016/j.jpcs.2024.112380

中图分类号：

学科分类号：

摘要：

Recently, scientists have created a novel type of boron nitride material known as BNyen. This material is similar in structure to Graphyne and has a higher N:B ratio than traditional boron nitride due to the addition of boron and nitrogen connecting segments within its units. This material has been studied for its potential as a photocatalyst for reduction of CO2 using DFT approaches. Optical and electronic attributes of BNyen suggest that it has a wider visible-light range and a band gap of 5.69 eV. By adding boron to BNyen, patial distributions of LUMO and HOMO indicate that π network has been extended, resulting in significantly greater photocatalytic efficiency. Upon the adsorption of CO2 on BNyen monolayer, the band gap significantly decreases, indicating a strong interaction between the BNyen and CO2. DFT computations were employed to explore the mechanism of CO2 reduction to a single carbon product catalyzed by BNyen. Based on the ΔG values, the optimized pathway for this reduction is from CO2 to CH4. Additionally, the potential formation of di-carbon products was considered, and based on the free energy values, CH3CH2OH is identified as the final di-carbon product. The Gibbs free energies for potential CO2 reaction pathways on BNyen were calculated, revealing that CO2 can be reduced to CH4 with a low limiting potential of −0.37 V and to CH3CH2OH with a low limiting potential of −0.57 V, both processes being powered by solar energy. In CO2RR, the competing hydrogen evolution reaction (HER) must be considered. The free energy of HER (ΔG = 0.96 eV) is significantly higher than the ΔG of the rate-determining steps for the mono-carbon product (0.37 eV) and the di-carbon product (0.57 eV) on BNyen. Therefore, BNyen effectively suppresses HER during the CO2RR process. This research can serve as a valuable guide for developing novel types of BNyen as appropriate photocatalysts for CO2 reduction reactions (CO2RR). © 2024 Elsevier Ltd

引用

共 29 条

[21] Physical adsorption of N-containing heterocycles on graphene-like boron nitride-carbon heterostructures: A DFT study
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[22] Hydrogen physisorption on nitrogen-doped graphene and graphene-like boron nitride-carbon heterostructures: a DFT study
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[23] The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study
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[24] A DFT study on the structural properties and CO2 electrocatalytic reduction activity of monolayer graphitic carbon nitride supported Ag/Au single atom catalysts
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[25] A comparative study on carbon/silicon doping effects on electronic structure and surface electrostatic potential of (6,0) boron-nitride nanotube: a DFT investigation
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[26] A comparative study on carbon/silicon doping effects on electronic structure and surface electrostatic potential of (6,0) boron-nitride nanotube: a DFT investigation
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[27] Carbon-doped boron nitride nanosheet as a promising catalyst for N2O reduction by CO or SO2 molecule: A comparative DFT study
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[28] Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study
Aloumko, Barnabas
Foadin, Crevain Souop Tala
Ousmanou, Marius Bouba
Tchangnwa Nya, Fridolin
Ejuh, Geh Wilson
PHYSICA SCRIPTA, 2023, 98 (06)
[29] Surface charge modification via protonation of graphitic carbon nitride (g-C3N4) for electrostatic self-assembly construction of 2D/2D reduced graphene oxide (rGO)/g-C3N4 nanostructures toward enhanced photocatalytic reduction of carbon dioxide to methane
Ong, Wee-Jun
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