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• W4384560680 abstract "We have quantified the C–C lateral interactions on Fe(100) using a density functional theory (DFT)-parameterized lattice gas cluster expansion (LG CE) model trained using 265 unique configurations spanning a C coverage from 0 to 1 monolayer (ML). Our LG CE model shows high predictive accuracy with a leave-multiple-out cross-validation score of 10.2 and 16.6 meV/site for systems with and without the top two layers of Fe atoms fixed, respectively. Electronic ground-state structures identified from the lattice gas model (including the structures at 0 and 1 monolayers) were further used to generate ab initio phase diagrams under a range of temperatures and pressures. At low temperatures (<400 K), we found that the 1.0 monolayer structure is dominant, whereas at higher temperatures (>500 K), the 0.88 ML structure is most likely to form on the Fe surface. Interestingly, our model identified a c (2 × 2) ordered structure at 1/2 ML, which correlates well with previous DFT studies for carbon adsorption on iron surfaces and matches with the experimentally observed low-energy electron diffraction structure. Overall, the DFT-parameterized energies for the C/Fe system including effects of coverage and configurational space can further help in developing multiscale models for various heterogeneous reactions involving C–C and C–Fe interactions." @default.
• W4384560680 created "2023-07-18" @default.
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• W4384560680 date "2023-07-17" @default.
• W4384560680 modified "2023-10-15" @default.
• W4384560680 title "Determining Catalytically Relevant Surfaces through Coverage-Dependent Lattice Gas Models: Carbon Adsorption on Fe(100)" @default.
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• W4384560680 doi "https://doi.org/10.1021/acs.jpcc.3c01761" @default.
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