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Surface properties of NpO2 and water reacting with stoichiometric and reduced NpO2 (111), (110), and (100) surfaces from ab initio atomistic thermodynamics
Bo T(薄涛); Lan JH(蓝建慧); Zhang YJ(张玉娟); Chai ZF(柴之芳); Shi WQ(石伟群); Bo, T; Lan, JH; Zhao, YL; Zhang, YJ; He, CH; Chai, ZF; Shi, WQ
2016
Source PublicationSURFACE SCIENCE
ISSN0039-6028
EISSN1879-2758
Volume644Pages:153-164
SubtypeArticle
AbstractWe 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.
KeywordFirst principles Ab initio atomistic thermodynamics Neptunium dioxide Surface adsorption Water
DOI10.1016/j.susc.2015.09.016
Indexed BySCI ; ADS
Language英语
WOS IDWOS:000367489000024
ADS Bibcode2016SurSc.644..153B
ADS URLhttps://ui.adsabs.harvard.edu/abs/2016SurSc.644..153B
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2016SurSc.644..153B/citations
Citation statistics
Cited Times:6 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/247851
Collection院士
多学科研究中心
Recommended Citation
GB/T 7714
Bo T,Lan JH,Zhang YJ,et al. Surface properties of NpO2 and water reacting with stoichiometric and reduced NpO2 (111), (110), and (100) surfaces from ab initio atomistic thermodynamics[J]. SURFACE SCIENCE,2016,644:153-164.
APA 薄涛.,蓝建慧.,张玉娟.,柴之芳.,石伟群.,...&Shi, WQ.(2016).Surface properties of NpO2 and water reacting with stoichiometric and reduced NpO2 (111), (110), and (100) surfaces from ab initio atomistic thermodynamics.SURFACE SCIENCE,644,153-164.
MLA 薄涛,et al."Surface properties of NpO2 and water reacting with stoichiometric and reduced NpO2 (111), (110), and (100) surfaces from ab initio atomistic thermodynamics".SURFACE SCIENCE 644(2016):153-164.
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