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Open AccessArticle

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

School of Energy and Power Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
Department of Chemical and Biomolecular Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China
Authors to whom correspondence should be addressed.
Academic Editor: Michalis Konsolakis
Catalysts 2016, 6(2), 29;
Received: 5 November 2015 / Revised: 4 February 2016 / Accepted: 15 February 2016 / Published: 18 February 2016
(This article belongs to the Special Issue Surface Chemistry and Catalysis)
PDF [1567 KB, uploaded 18 February 2016]


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 functional theory (DFT). The preferential sites for H2O, HO, O, and H were investigated on both surfaces. Both the first H abstraction from adsorbed H2O and the subsequent OH dissociation are exothermic on the O-pre-adsorbed Fe(100) surface. However, the pre-adsorbed O significantly reduces the kinetics energy barriers for both reactions. Our results confirmed that the presence of pre-adsorbed oxygen species could significantly promote H2O dissociation. View Full-Text
Keywords: iron; hydrogen production; dissociation; catalysis; density functional theory iron; hydrogen production; dissociation; catalysis; density functional theory

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Wang, W.; Wang, G.; Shao, M. First-Principles Modeling of Direct versus Oxygen-Assisted Water Dissociation on Fe(100) Surfaces. Catalysts 2016, 6, 29.

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