<i>Ab Initio</i> Kinetic Pathway of Diborane\nDecomposition on Transition Metal Surfaces in Borophene Chemical Vapor\nDeposition Growth

The\nchemical vapor deposition (CVD) method holds promise for the\nscalable and controlled synthesis of high-quality borophene. However,\nthe current lack of an atomistic understanding of intricate kinetic\npathways from precursors to borophene impedes process optimization.\nHere, we employ first-principles simulations to systematically explore\nthe pyrolytic decomposition pathways of the most used precursor diborane\n(B<sub>2</sub>H<sub>6</sub>) to borophene on various transition metal\nsurfaces. Our results reveal that B<sub>2</sub>H<sub>6</sub> on various\nmetal substrates exhibits different dissociation behaviors. Meanwhile,\nthe activity of the examined metal substrates is quite anisotropic\nand surface direction-dependent, where the estimated overall catalytic\nactivity order of these metals is found to be Pd ≈ Pt ≈\nRh > Ir ≈ Ru ≈ Cu > Au ≈ Ag. Our study\nprovides\natomistic insights into the dissociation kinetics of diborane precursors\non various transition metal surfaces, serving as a guide for experimental\ngrowth of borophene.