H2 Thermal Desorption Spectra on Pt(111): A Density Functional Theory and Kinetic Monte Carlo Simulation Study

H2 Thermal Desorption Spectra on Pt(111): A Density Functional Theory and Kinetic Monte Carlo Simulation Study

Theoretical investigation of the static and kinetic behaviors of H and H2 on metal surface plays a key role in the development of hydrogenation catalysts and new materials with high H2 storage capacity. Based on the density functional theory (DFT) calculation of H and H2 adsorption on Pt(111), H(a)...

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Bibliographic Details
Main Authors: Caoming Yu, Fang Wang, Yunlei Zhang, Leihong Zhao, Botao Teng, Maohong Fan, Xiaona Liu
Format: Article
Language:English
Published: MDPI AG 2018-10-01
Series:Catalysts
Subjects:
density functional theory
kMC simulation
Pt(111)
thermal desorption spectra
hydrogen
Online Access:http://www.mdpi.com/2073-4344/8/10/450

Internet

http://www.mdpi.com/2073-4344/8/10/450

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