Structural Stability of Graphene-Supported Pt Layers: Diffusion Monte Carlo and Density Functional Theory Calculations
[1];
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[3];
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[4];
[2]
- Konkuk University, Seoul (Korea, Republic of); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Konkuk University, Seoul (Korea, Republic of)
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
In this study, we used a combination of diffusion Monte Carlo and density functional theory calculations to investigate the stability and interlayer binding of various layered structures of Pt atoms adsorbed on graphene. Our findings show that vertically buckled Pt monolayer and bilayer with (111)-packing order are more energetically favorable than the corresponding buckled (100) or flat (100)-packing structures. This can be attributed to the significant lattice mismatch (>10%) between pristine graphene and a free-standing (100)-packing Pt layer. Additionally, our calculations reveal that among the (100)-packing Pt layers, an incommensurate structure with a Pt/C atomic ratio less than 1/2 may be more stable than the commensurate structures registered at the bridge sites, which aligns with recent experimental findings of incommensurate (100)-packing Pt layers on graphene. The interlayer binding between the Pt layer and graphene is found to be primarily driven by van der Waals interaction, except for the AA-stacked buckled-(100) Pt bilayer where the bottom Pt atoms show chemisorption to the graphene surface. In conclusion, this research offers a comprehensive examination of the stability and interlayer binding of metallic Pt layers, providing valuable insights for potential applications as a next-generation catalyst.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 2282957
- Journal Information:
- Journal of Physical Chemistry. C, Vol. 127, Issue 37; ISSN 1932-7447
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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