2023
DOI: 10.1021/acs.jpcc.3c02475
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Atomic Charge Schemes Comparison for Fe Single Atom in Graphitic Carbon: Insights from Quantum Simulations and Machine Learning

Zhiyu Wang,
Jirui Jin,
Mingjie Liu

Abstract: Single-atom catalysts (SACs), where a transitionmetal atom is embedded in graphitic carbon materials, have shown great potential as effective catalysts. The metal atom plays a major role in determining the catalytic reactivity, and substrate−metal interaction can tailor the intrinsic properties of metal, for example, the atomic partial charge. However, in quantum simulations, various charge schemes are used to assign charges for molecules and materials. It remains unclear whether the atomic partial charge of t… Show more

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“…Calibration of the charge densities to Rh structures with known oxidation states 41,42 yielded inconclusive results for Rh oxidation states because the assignments varied widely depending on the precise choice of reference structures, which can be attributed to the larger variations in Bader-derived computed charges than other charge-partitioning schemes. 43 To assess charge transfer on Rh throughout the mechanism in more detail, we performed projected density of states analysis (PDOS) for Rh. Although the PDOS analysis (Fig.…”
Section: Resultsmentioning
confidence: 99%
“…Calibration of the charge densities to Rh structures with known oxidation states 41,42 yielded inconclusive results for Rh oxidation states because the assignments varied widely depending on the precise choice of reference structures, which can be attributed to the larger variations in Bader-derived computed charges than other charge-partitioning schemes. 43 To assess charge transfer on Rh throughout the mechanism in more detail, we performed projected density of states analysis (PDOS) for Rh. Although the PDOS analysis (Fig.…”
Section: Resultsmentioning
confidence: 99%