Metal-supported hexagonal boron nitride monolayers (h-BN/M) are emerging as new potential electrocatalysts for various energy-related oxidation or reduction process. So far, several preparation methods have been developed to introduce, in a controlled way, defects such as vacancies or substitutional heteroatoms. Herein, we investigate by dispersion-corrected density functional theory (DFT) calculations, defective and metal-doped h-BN/Cu(111) systems as electrocatalysts for the hydrogen evolution reaction (HER). By calculating the hydrogen binding energy (ΔG*H) at different coverage conditions, we observe how the interaction between the defective/metal-doped h-BN layer and the Cu(111) substrate plays a key role in tuning the reactivity, leading to a thermoneutral hydrogen adsorption step (i.e., ΔG*H ≈ 0). These results could be generalized to other h-BN/M interfaces and may help their rational design for an improved H2-evolving electrocatalysis.

Perilli, D., Di Valentin, C., & Studt, F. (2020). Can Single Metal Atoms Trapped in Defective h-BN/Cu(111) Improve Electrocatalysis of the H2 Evolution Reaction?. JOURNAL OF PHYSICAL CHEMISTRY. C, 124(43), 23690-23698 [10.1021/acs.jpcc.0c06750].

Can Single Metal Atoms Trapped in Defective h-BN/Cu(111) Improve Electrocatalysis of the H2 Evolution Reaction?

Perilli, Daniele;Di Valentin, Cristiana
;
2020

Abstract

Metal-supported hexagonal boron nitride monolayers (h-BN/M) are emerging as new potential electrocatalysts for various energy-related oxidation or reduction process. So far, several preparation methods have been developed to introduce, in a controlled way, defects such as vacancies or substitutional heteroatoms. Herein, we investigate by dispersion-corrected density functional theory (DFT) calculations, defective and metal-doped h-BN/Cu(111) systems as electrocatalysts for the hydrogen evolution reaction (HER). By calculating the hydrogen binding energy (ΔG*H) at different coverage conditions, we observe how the interaction between the defective/metal-doped h-BN layer and the Cu(111) substrate plays a key role in tuning the reactivity, leading to a thermoneutral hydrogen adsorption step (i.e., ΔG*H ≈ 0). These results could be generalized to other h-BN/M interfaces and may help their rational design for an improved H2-evolving electrocatalysis.
Si
Articolo in rivista - Articolo scientifico
Scientifica
h-BN, hydrogen evolution reaction, metal doping, DFT;
English
23690
23698
9
Perilli, D., Di Valentin, C., & Studt, F. (2020). Can Single Metal Atoms Trapped in Defective h-BN/Cu(111) Improve Electrocatalysis of the H2 Evolution Reaction?. JOURNAL OF PHYSICAL CHEMISTRY. C, 124(43), 23690-23698 [10.1021/acs.jpcc.0c06750].
Perilli, D; Di Valentin, C; Studt, F
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/288775
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