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Abstract:
The adsorption and dissociation behaviors of water molecule on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces were investigated using first-principles methods within the DFT+U framework. For a single water molecule at 1/4 ML coverage, the molecular adsorption exhibits comparable adsorption energies with the dissociative adsorption on the (1 1 1) surface, while it is far less stable than the dissociative adsorption on the (1 1 0) and (1 0 0) surfaces. We find that the adsorbed molecular and dissociative water tend to cluster on low-index UO2 surfaces by forming hydrogen-bond networks. The adsorption stability of water depends on the synergistic effect of hydrogen bonding interaction and steric effect between adsorbates. The mixed adsorption configuration of molecular and dissociative water in 1:1 mol ratio is found to be thermally more stable on the UO2 (1 1 1) and (1 1 0) surfaces. (C) 2014 Elsevier B.V. All rights reserved.
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JOURNAL OF NUCLEAR MATERIALS
ISSN: 0022-3115
Year: 2014
Issue: 1-3
Volume: 454
Page: 446-454
1 . 8 6 5
JCR@2014
2 . 9 3 6
JCR@2020
ESI Discipline: ENGINEERING;
ESI HC Threshold:144
JCR Journal Grade:2
CAS Journal Grade:1
Cited Count:
WoS CC Cited Count: 31
SCOPUS Cited Count: 34
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1