Tuning CO₂ electroreduction to methane via oxygen termination of M₂BO₂ (M = V, Cr, Hf, Mo, Ta, W) MBene catalysts: a DFT + U investigation.
5 affiliations
- 1Department of Chemistry, College of Natural and Computational Sciences, Addis Ababa University Addis Ababa Ethiopia [email protected] [email protected].
- 2Department of Chemistry, College of Natural and Computational Sciences, Werabe University Worabe Ethiopia.
- 3School of Chemistry & Physics, University of KwaZulu-Natal Pietermaritzburg Scottsville 3209 South Africa.
- 4Center for Space Research, North-West University Private Bag X6001 Potchefstroom 2531 South Africa.
- 5National Institute of Theoretical and Computational Sciences Johannesburg 2000 South Africa.
Abstract
CO₂ is a principal greenhouse gas driving climate change, and converting it into useful fuels is a central goal of green chemistry and sustainable energy. Accordingly, we investigated M₂B and oxygen-terminated M₂BO₂ (M = V, Cr, Hf, Mo, Ta, W) monolayers for CO₂ electroreduction using DFT + U. Bare M₂B strongly chemisorbs and activates CO₂, but suffers from high overpotentials due to strong oxygen binding. Oxygen termination stabilizes the monolayers, moderates adsorption, and improves selectivity. Among the studied systems, W₂BO₂ and Hf₂BO show the most promising performance. W₂BO₂ exhibits a low limiting potential of -0.67 eV and an overpotential of 0.84 V, while Hf₂BO₂ achieves a limiting potential of -0.85 eV, thereby balancing CO₂ activation with efficient product desorption. These results demonstrate that oxyboride catalysts can convert CO₂ into methane while mitigating greenhouse gas emissions, offering a pathway toward sustainable fuel production and climate change solutions.
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BibTeX
@article{ali2026tuning,
title = {{Tuning CO₂ electroreduction to methane via oxygen termination of M₂BO₂ (M = V, Cr, Hf, Mo, Ta, W) MBene catalysts: a DFT + U investigation.}},
author = {Jemal Mohamed Ali and Kingsley Onyebuchi Obodo and Ahmed Mustefa Mohammed and Yedilfana Setarge Mekonnen},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra06268g},
url = {https://europepmc.org/article/MED/42899088},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Tuning CO₂ electroreduction to methane via oxygen termination of M₂BO₂ (M = V, Cr, Hf, Mo, Ta, W) MBene catalysts: a DFT + U investigation.
AU - Jemal Mohamed Ali
AU - Kingsley Onyebuchi Obodo
AU - Ahmed Mustefa Mohammed
AU - Yedilfana Setarge Mekonnen
PY - 2026
DA - 2026/10/19
JO - RSC advances
DO - 10.1039/d6ra06268g
UR - https://europepmc.org/article/MED/42899088
AB - CO₂ is a principal greenhouse gas driving climate change, and converting it into useful fuels is a central goal of green chemistry and sustainable energy. Accordingly, we investigated M₂B and oxygen-terminated M₂BO₂ (M = V, Cr, Hf, Mo, Ta, W) monolayers for CO₂ electroreduction using DFT + U. Bare M₂B strongly chemisorbs and activates CO₂, but suffers from high overpotentials due to strong oxygen binding. Oxygen termination stabilizes the monolayers, moderates adsorption, and improves selectivity. Among the studied systems, W₂BO₂ and Hf₂BO show the most promising performance. W₂BO₂ exhibits a low limiting potential of -0.67 eV and an overpotential of 0.84 V, while Hf₂BO₂ achieves a limiting potential of -0.85 eV, thereby balancing CO₂ activation with efficient product desorption. These results demonstrate that oxyboride catalysts can convert CO₂ into methane while mitigating greenhouse gas emissions, offering a pathway toward sustainable fuel production and climate change solutions.
SN - 2046-2069
ER -