Modified Shepard interpolation method applied to trapping mediated adsorption dynamics
文献情報
P. N. Abufager, C. Crespos, H. F. Busnengo
The modified Shepard (MS) interpolation method is applied to H2/Pd(111) to investigate its performance for a system for which dissociative adsorption takes place through a direct as well as an indirect (i.e. dynamic trapping) mechanism. The input data were obtained from an available accurate potential energy surface (PES) interpolated by using the corrugation reducing procedure (CRP). Dissociation probabilities obtained from classical trajectory calculations with the MS-PES are in very good agreement with the results for the CRP-PES. Thus, this study confirms the MS method as a promising tool to tackle low energy adsorption dynamics of polyatomic molecules, usually dominated by trapping.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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