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Author:

Bo, Tao (Bo, Tao.) | Lan, Jian-Hui (Lan, Jian-Hui.) | Zhao, Yao-Lin (Zhao, Yao-Lin.) | 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 on the UN (110) surface have been investigated by using DFT + U method in combination with ab initio atomistic thermodynamic simulations. The most stable adsorption site for H, O, and OH adsorption is the uranium bridge site. For a water monomer, the adsorption energies are -0.90, -3.23, and -4.46 eV for the most stable molecular, partially dissociative, and completely dissociative adsorption, respectively. The dissociation of water from H2O to OH and H has a very small energy barrier, while from OH to O and H has a high energy barrier of 1.63 eV. The coverage dependence for molecular adsorption is not obvious, while for partially dissociative and completely dissociative adsorption, the coverage dependence is quite obvious. Besides, we have investigated the adsorption of water under different temperature and pressure conditions by using the "ab initio atomistic thermodynamic" method. (C) 2017 Elsevier B.V. All rights reserved.

Keyword:

ab initio atomistic thermodynamic First principles Surface adsorption Uranium mononitride Water

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; Chai, Zhi-Fang; Shi, Wei-Qun] Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China
  • [ 3 ] [Bo, Tao; Lan, Jian-Hui; 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 ] [Bo, Tao] Chinese Acad Sci, Inst High Energy Phys, CSNS, Dongguan 523803, Peoples R China
  • [ 5 ] [Bo, Tao]Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
  • [ 6 ] [Zhao, Yao-Lin]Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
  • [ 7 ] [He, Chao-Hui]Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
  • [ 8 ] [Bo, Tao]Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China
  • [ 9 ] [Lan, Jian-Hui]Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China
  • [ 10 ] [Chai, Zhi-Fang]Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China
  • [ 11 ] [Shi, Wei-Qun]Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China
  • [ 12 ] [Bo, Tao]Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China
  • [ 13 ] [Lan, Jian-Hui]Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China
  • [ 14 ] [Chai, Zhi-Fang]Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China
  • [ 15 ] [Shi, Wei-Qun]Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China
  • [ 16 ] [Bo, Tao]Chinese Acad Sci, Inst High Energy Phys, CSNS, Dongguan 523803, Peoples R China

Reprint Author's Address:

  • Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China.; Shi, WQ (reprint author), Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China.; Shi, WQ (reprint author), Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China.

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Source :

JOURNAL OF NUCLEAR MATERIALS

ISSN: 0022-3115

Year: 2017

Volume: 492

Page: 244-252

2 . 4 4 7

JCR@2017

2 . 9 3 6

JCR@2020

ESI Discipline: ENGINEERING;

ESI HC Threshold:121

JCR Journal Grade:2

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 5

SCOPUS Cited Count: 6

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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