Adsorption, Diffusion and Quantum Tunneling of Hydrogen Atoms on Pt Surface

Name: Adsorption, Diffusion and Quantum Tunneling of Hydrogen Atoms on Pt Surface
Creator: Institute of Solid State Physics; Hefei Institutes of Physical Science
Published: 2022-09-24T00:00:00+08:00

科学数据银行2023-11-09 更新2026-04-23 收录

表面催化

量子力学计算

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资源简介：

Typical adsorption configuration of hydrogen atom on Pt(111) surface, calculation of corresponding adsorption energy and zero-point energy, DFT+NEB calculation of diffusion path between various configurations, and quantum tunneling calculation of hydrogen atom in surface potential field (WKB vs Transfer Matrix Method), Computational Analysis of Equivalent Barriers.

提供机构：

Institute of Solid State Physics; Hefei Institutes of Physical Science

创建时间：

2022-09-24