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Ab Initio Kinetic Pathway of Diborane Decomposition on Transition Metal Surfaces in Borophene Chemical Vapor Deposition Growth.

Dan SunXianqi SongLinlin LiuChennan SongHanyu LiuQuan LiKeith T ButlerCongwei XieZhuhua ZhangYu Xie
Published in: The journal of physical chemistry letters (2024)
The chemical vapor deposition (CVD) method holds promise for the scalable and controlled synthesis of high-quality borophene. However, the current lack of an atomistic understanding of intricate kinetic pathways from precursors to borophene impedes process optimization. Here, we employ first-principles simulations to systematically explore the pyrolytic decomposition pathways of the most used precursor diborane (B 2 H 6 ) to borophene on various transition metal surfaces. Our results reveal that B 2 H 6 on various metal substrates exhibits different dissociation behaviors. Meanwhile, the activity of the examined metal substrates is quite anisotropic and surface direction-dependent, where the estimated overall catalytic activity order of these metals is found to be Pd ≈ Pt ≈ Rh > Ir ≈ Ru ≈ Cu > Au ≈ Ag. Our study provides atomistic insights into the dissociation kinetics of diborane precursors on various transition metal surfaces, serving as a guide for experimental growth of borophene.
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