Single B-vacancy enriched α₁-borophene sheet: an efficient metal-free electrocatalyst for CO₂ reduction

Abstract

First principles calculations are performed to see the efficacy of pristine (α1) and different defective (α1−t1, α1−t2) borophene sheets as metal-free electrocatalysts for the CO2 reduction reaction.

2D Boron Nanosheets for Photo‐ and Electrocatalytic Applications

“…Some recent studies have explored the utility of introducing defects in the borophene structure to tune the electrocatalytic CO 2 RR activity [112,113] . For instance, a theoretical research focussed on inspecting the catalytic active activity of α 1 borophene by removing either a five‐coordinated B atom or a B atom of CN six [112] . The adsorption of CO 2 and its activation was feasible only on the B atom of CN five removed from the α 1 borophene sheet with an adsorption energy of −0.73 eV.…”

Mono-Element Boron Nanomaterials for Energy Conversion and Storage: Preparation, Recent Progress, and Perspectives

“…Calculated adsorption energies and reaction pathways for possible products of CO 2 reduction on the zigzag borophene show that CH 4 was the most viable product of CO 2 reduction on the borophene (Figure f). Based on first-principles calculations, Roy et al recently proposed the use of another defective borophene sheet (α 1‑ t 1 ) could also be used as an efficient metal-free electrocatalyst for CO 2 reduction. In addition, Loading Cu atom onto the 2D borophene could catalyze the conversion of CO 2 to CH 3 OH product .…”

Computational Screening of Suitable Adatom to Enhance CO2 Electroreduction on Noble-Metal Based Dual-Atom Catalysts

“…Nowadays, the electrochemical CO 2 reduction reaction (CO 2 RR), using electricity generated from renewable sources, is considered the most efficient and cost-effective technique for CO 2 conversion at ambient conditions through protoncoupled electron transfer reactions. 45,46 However, practical applicability of various electrocatalysts is also limited due to high overpotential and low Faradaic efficiency resulting from a competitive hydrogen evolution reaction. 47,48 The mechanisms of the RWGS reaction on a single-Rh/TiO 2 catalyst and CO 2 methanation over Rh x -cluster/TiO 2 catalyst have been investigated computationally.…”

“…Nowadays, the electrochemical CO 2 reduction reaction (CO 2 RR), using electricity generated from renewable sources, is considered the most efficient and cost-effective technique for CO 2 conversion at ambient conditions through proton-coupled electron transfer reactions. , However, practical applicability of various electrocatalysts is also limited due to high overpotential and low Faradaic efficiency resulting from a competitive hydrogen evolution reaction. , The mechanisms of the RWGS reaction on a single-Rh/TiO 2 catalyst and CO 2 methanation over Rh x -cluster/TiO 2 catalyst have been investigated computationally. ,, However, a systematic theoretical study to understand the activity and selectivity of TiO 2 supported noble-metal catalyst for an electrochemical CO 2 reduction reaction is very much limited, knowing the fact that the pure and metal particle loaded TiO 2 are as good as electrocatalysts due to the high stability in an acidic medium. , In continuation with our previous work, here we have primarily decided to explore various electrocatalytic pathways of CO 2 reduction reactions on oxygen defected TiO 2 supported ruthenium and rhodium dimers (Ru 2 @TiO 2 and Rh 2 @TiO 2 ). Defective TiO 2 is more efficient than the perfect one for adsorbing metal cluster.…”