| Autor: |
Chitara, Rajesh, Kolavada, Himalay, Menon, Madhu, Gajjar, P. N., Gupta, Sanjeev K. |
| Zdroj: |
Journal of Materials Chemistry A; 12/14/2024, Vol. 12 Issue 46, p32204-32216, 13p |
| Abstrakt: |
This study presents an efficient photocatalytic approach for CO2 reduction, targeting the production of value-added products to enhance renewable energy and environmental sustainability. We focus on the recently predicted orthorhombic boron nitride (o-B2N2) phase, a two-dimensional monolayer polymorph of boron nitride which exhibits a direct band gap of 0.78 eV, making it a promising candidate for photocatalytic applications due to its favorable electronic properties. We examine pristine as well as the defective o-B2N2 as photocatalysts for CO2 reduction reactions (CO2RR). First-principles calculations show that pristine o-B2N2 interacts only weakly with CO2, while the defective o-B2N2 significantly improves CO2 adsorption, with an adsorption energy of −3.75 eV. Our investigation of the CO2RR mechanism includes two pathways: the formate (*OCOH) pathway and the carboxylic (*COOH) pathway. The formate pathway involves the conversion of *OCOH into *HCOOH with a limiting potential (UL) of 1.10 V for the formation of CH3OH. Our result indicates OCOH* path to be most favorable for the CH3OH production. These findings suggest that defective o-B2N2 is a highly effective catalyst for producing CH3OH from CO2. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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