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O: Fachverband Oberflächenphysik

O 9: Surface Reactions

O 9.2: Vortrag

Montag, 17. März 2025, 10:45–11:00, H25

Exploring on hydrogen evolution reaction performance of borophene monolayer — •Jing Liu and Axel Groß — Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm, Germany

Borophene, a unique graphene-like 2D material composed of boron atoms, has gained significant attention due to its exceptional properties [1]. This study investigates its performance in catalyzing the hydrogen evolution reaction (HER). We focus on four distinct borophene configurations: α, β12, γ3, and trigonal structures [2]. Using density functional theory (DFT), we assess the HER performance of pristine monolayers as well as their interaction with an Ag(111) substrate.

The results show that α, β12, and γ3 monolayers possess exceptional HER activity, evidenced by their optimal Gibbs free energy for H-adsorption. However, their performance is markedly suppressed upon interaction with a Ag(111) support, where borophene-support interaction alters the hydrogen binding properties. By contrast, trigonal structure exhibits limited HER activity in both conditions, reflecting structural characteristics unfavorable for HER.

This work highlights the intrinsic catalytic potential of borophene monolayers while emphasizing the critical influence of substrate interactions.

[1] B. Feng, J. Zhang, Q. Zhong, et al. Experimental realization of two-dimensional boron sheets. Nature Chem. 8, 563 (2016).

[2] X. Wu, J. Dai, Y. Zhao, et al. Two-Dimensional Boron Monolayer Sheets. ACS Nano 6, 7443 (2012).

Keywords: Boronphene; Hydrogen evolution reaction (HER); Catalysis; Density functional theory (DFT)