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Enhancing the electrocatalytic performance of SnX 2 (X = S and Se) monolayers for CO 2 reduction to HCOOH via transition metal atom adsorption: a theoretical investigation.
- Source :
-
RSC advances [RSC Adv] 2023 Nov 09; Vol. 13 (47), pp. 33114-33119. Date of Electronic Publication: 2023 Nov 09 (Print Publication: 2023). - Publication Year :
- 2023
-
Abstract
- Exploring highly efficient, stable, and low-cost electrocatalysts for CO <subscript>2</subscript> reduction reaction (CRR) can not only mitigate greenhouse gas emission but also store renewable energy. Herein, CO <subscript>2</subscript> electroreduction to HCOOH on the surface of SnX <subscript>2</subscript> (X = S and Se) monolayer-supported non-noble metal atoms (Fe, Co and Ni) was systematically investigated using first-principles calculations. Our results show that Fe, Co and Ni adsorbed on the surface of SnX <subscript>2</subscript> (X = S and Se) monolayers can effectively enhance their electrocatalytic activity for CO <subscript>2</subscript> reduction to HCOOH with low limiting potentials due to the decreasing energy barrier of *OOCH. Moreover, the lower free energy of the *OOCH intermediate on the surface of TM/SnX <subscript>2</subscript> (X = S and Se) monolayers verifies that the electroreduction of CO <subscript>2</subscript> to HCOOH prefers to proceed along the path: CO <subscript>2</subscript> → *OOCH → *HCOOH → HCOOH. Interestingly, SnX <subscript>2</subscript> (X = S and Se) monolayer-supported Co and Ni atoms prefer the HCOOH product with low CRR overpotentials of 0.03/0.01 V and 0.13/0.05 V, respectively, showing remarkable catalytic performance. This work reveals an efficient strategy to enhance the electrocatalytic performance of SnX <subscript>2</subscript> (X = S and Se) monolayers for CO <subscript>2</subscript> reduction to HCOOH, which could provide a way to design and develop new CRR catalysts experimentally in future.<br />Competing Interests: There are no conflicts to declare.<br /> (This journal is © The Royal Society of Chemistry.)
Details
- Language :
- English
- ISSN :
- 2046-2069
- Volume :
- 13
- Issue :
- 47
- Database :
- MEDLINE
- Journal :
- RSC advances
- Publication Type :
- Academic Journal
- Accession number :
- 37954411
- Full Text :
- https://doi.org/10.1039/d3ra06692d