<i>Ab Initio</i> Kinetic Pathway of Diborane Decomposition on Transition Metal Surfaces in Borophene Chemical Vapor Deposition Growth
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<sub>2</sub>H<sub>6</sub>) to borophene on various transition metal surfaces. Our results reveal that B<sub>2</sub>H<sub>6</sub> 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.
Authors
- Yu Xie (ORCID: https://orcid.org/0000-0002-7782-5428)
- Hanyu Liu (ORCID: https://orcid.org/0009-0001-7479-0178)
- Linlin Liu (ORCID: https://orcid.org/0000-0001-9784-6763)
- Keith T. Butler (ORCID: https://orcid.org/0000-0001-5432-5597)
- Congwei Xie (ORCID: https://orcid.org/0000-0001-8083-9604)
- Zhuhua Zhang (ORCID: https://orcid.org/0000-0001-6406-0959)
- Xianqi Song (ORCID: https://orcid.org/0000-0002-4758-5865)
- Quan Li (ORCID: https://orcid.org/0000-0002-7724-1289)
- Dan Sun (ORCID: https://orcid.org/0000-0002-8455-6959)
- Chennan Song
Institutions
- Jilin University (CN)
- Chinese Academy of Sciences (CN)
- Xinjiang Technical Institute of Physics & Chemistry (CN)
- Jilin International Studies University (CN)
- State Key Laboratory of High Pressure and Superhard Materials (CN)
- University College London (GB)
- Nanjing University of Aeronautics and Astronautics (CN)
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2024-09-16
- DOI
- https://doi.org/10.1021/acs.jpclett.4c01770
- Citations
- 4
- Primary Topic
- Boron and Carbon Nanomaterials Research
- Type
- article
- Field-Weighted Citation Impact
- 0.47
Funders
- National Natural Science Foundation of China
- Fundamental Research Funds for the Central Universities
- Program for Jilin University Science and Technology Innovative Research Team