Sun, Dan;
Song, Xianqi;
Liu, Linlin;
Song, Chennan;
Liu, Hanyu;
Li, Quan;
Butler, Keith;
... Xie, Yu; + view all
(2024)
Ab Initio Kinetic Pathway of Diborane Decomposition on Transition Metal Surfaces in Borophene Chemical Vapor Deposition Growth.
The Journal of Physical Chemistry Letters
, 15
(38)
pp. 9668-9676.
10.1021/acs.jpclett.4c01770.
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Abstract
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 (B2H6) to borophene on various transition metal surfaces. Our results reveal that B2H6 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.
| Type: | Article |
|---|---|
| Title: | Ab Initio Kinetic Pathway of Diborane Decomposition on Transition Metal Surfaces in Borophene Chemical Vapor Deposition Growth |
| Location: | United States |
| DOI: | 10.1021/acs.jpclett.4c01770 |
| Publisher version: | http://dx.doi.org/10.1021/acs.jpclett.4c01770 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10200750 |
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