First-Principles Modeling of Direct versus Oxygen-Assisted Water Dissociation on Fe(100) Surfaces

First-Principles Modeling of Direct versus Oxygen-Assisted Water Dissociation on Fe(100) Surfaces

The O–H bond breaking in H2O molecules on metal surfaces covered with pre-adsorbed oxygen atoms is an important topic in heterogeneous catalysis. The adsorption configurations of H2O and relevant dissociation species on clean and O-pre-adsorbed Fe(100) surfaces were investigated by density functiona...

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Bibliographic Details
Main Authors: Wenju Wang, Guoping Wang, Minhua Shao
Format: Article
Language:English
Published: MDPI AG 2016-02-01
Series:Catalysts
Subjects:
iron
hydrogen production
dissociation
catalysis
density functional theory
Online Access:http://www.mdpi.com/2073-4344/6/2/29

Internet

http://www.mdpi.com/2073-4344/6/2/29

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