Otransfer_PtCeO2
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下载链接：
https://zenodo.org/record/14498558
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资源简介：
This repository contains scripts for the preparation, simulation, and analysis of O2 uptake on Pt/CeO2-Al2O3 systems.The work employs neural network potential (NNP) models to study oxygen activation and lattice oxygen transfer dynamics across varying ceria domain sizes.
MD trajectories from annealing simulations (Geometry_relax_MD_CeO2_Al2O3.zip)
O2 uptake simulation trajectories of CeO2_Al2O3 (O2_MD_CeO2_Al2O3.zip)
O2 uptake simulation trajectories of Pt_CeO2_Al2O3 (O2_MD_Pt_CeO2_Al2O3.zip)
创建时间：
2024-12-16
