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• W4385829858 startingPage "7513" @default.
• W4385829858 abstract "Equilibration dynamics of hot oxygen atoms following the dissociation of O2 on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of the interaction of O2 and O interacting with variable Pd supercells. By analyzing hundreds of trajectories with appropriate initial sampling, the measured distance distribution of equilibrated atom pairs on Pd(111) is well reproduced. However, our results on Pd(100) suggest that the ballistic motion of hot atoms predicted previously is a rare event under ideal conditions, while initial molecular orientation and surface thermal fluctuation could significantly affect the overall postdissociation dynamics. On both surfaces, dissociated hyperthermal oxygen atoms primarily locate their nascent positions and experience a similar random walk motion nearby." @default.
• W4385829858 created "2023-08-16" @default.
• W4385829858 creator A5019157263 @default.
• W4385829858 creator A5025658908 @default.
• W4385829858 date "2023-08-15" @default.
• W4385829858 modified "2023-10-11" @default.
• W4385829858 title "Modeling Equilibration Dynamics of Hyperthermal Products of Surface Reactions Using Scalable Neural Network Potential with First-Principles Accuracy" @default.
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• W4385829858 doi "https://doi.org/10.1021/acs.jpclett.3c01708" @default.
• W4385829858 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37582162" @default.
• W4385829858 hasPublicationYear "2023" @default.
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