• Complex
  • Title
  • Author
  • Keyword
  • Abstract
  • Scholars
Search

Author:

Bo, Tao (Bo, Tao.) | Lan, Jian-Hui (Lan, Jian-Hui.) | Zhao, Yao-Lin (Zhao, Yao-Lin.) | Zhang, Yu-Juan (Zhang, Yu-Juan.) | He, Chao-Hui (He, Chao-Hui.) | Chai, Zhi-Fang (Chai, Zhi-Fang.) | Shi, Wei-Qun (Shi, Wei-Qun.)

Indexed by:

SCIE EI Scopus

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.

Keyword:

Author Community:

  • [ 1 ] [Bo, Tao; Zhao, Yao-Lin; He, Chao-Hui] Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
  • [ 2 ] [Bo, Tao; Lan, Jian-Hui; Zhang, Yu-Juan; Chai, Zhi-Fang; Shi, Wei-Qun] Chinese Acad Sci, Inst High Energy Phys, Key Lab Nucl Radiat & Nucl Energy Technol, Beijing 100049, Peoples R China
  • [ 3 ] [Bo, Tao; Lan, Jian-Hui; Zhang, Yu-Juan; Chai, Zhi-Fang; Shi, Wei-Qun] Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China
  • [ 4 ] [Chai, Zhi-Fang] Soochow Univ, Sch Radiol & Interdisciplinary Sci, Suzhou 215123, Peoples R China

Reprint Author's Address:

  • Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China.

Show more details

Related Keywords:

Related Article:

Source :

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

FAQ| About| Online/Total:784/167082443
Address:XI'AN JIAOTONG UNIVERSITY LIBRARY(No.28, Xianning West Road, Xi'an, Shaanxi Post Code:710049) Contact Us:029-82667865
Copyright:XI'AN JIAOTONG UNIVERSITY LIBRARY Technical Support:Beijing Aegean Software Co., Ltd.