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Abstract:
We have investigated the low-index (111), (110), and (100) surfaces of NpO2 as well as the adsorption and dissociation behaviors of water on these surfaces by using DFT + U method. The calculated surface energies for the (111), (110), and (100) surfaces are 0.81, 1.14, and 1.67J m(-2), respectively. Based on our calculations, the presence of surface oxygen vacancy enhances the dissociation adsorption of water molecule. There is no significant coverage dependence for molecular adsorption of water on the NpO2 (111), (110), and (100) surfaces. The average adsorption energy of water in dissociative states increases slightly from 1/4 to 2/4 ML and rises significantly with the coverage increase to 1 ML on these surfaces. In addition, we have analyzed the water adsorption on the NpO2 surfaces for different temperatures and H2O partial pressures and have plotted the pressure-temperature phase diagrams by using the "ab initio atomistic thermodynamics" approach. (C) 2015 Elsevier B.V. All rights reserved.
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SURFACE SCIENCE
ISSN: 0039-6028
Year: 2016
Volume: 644
Page: 153-164
2 . 0 6 2
JCR@2016
1 . 9 4 2
JCR@2020
ESI Discipline: PHYSICS;
ESI HC Threshold:140
JCR Journal Grade:2
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 13
SCOPUS Cited Count: 17
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 3