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Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O

Abstract

Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)
Authors:
Taniguchi, Masaki; Tanaka, Satoru [1] 
  1. Tokyo Univ. (Japan). Faculty of Engineering
Publication Date:
Mar 01, 1998
Product Type:
Conference
Report Number:
JAERI-Conf-98-006; CONF-9710221-
Reference Number:
SCA: 700480; PA: JPN-98:007178; EDB-99:018015; SN: 98001997769
Resource Relation:
Conference: 6. international workshop on ceramic breeder blanket interactions, Mito (Japan), 22-24 Oct 1997; Other Information: PBD: Mar 1998; Related Information: Is Part Of Proceedings of the sixth international workshop on ceramic breeder blanket interactions; Noda, Kenji [ed.]; PB: 296 p.
Subject:
70 PLASMA PHYSICS AND FUSION; THERMONUCLEAR REACTOR MATERIALS; BREEDING BLANKETS; LITHIUM OXIDES; SORPTIVE PROPERTIES; ADSORPTION; HYDROGEN ISOTOPES; COMPUTERIZED SIMULATION; HARTREE-FOCK METHOD; VACANCIES; OXYGEN; ADSORPTION HEAT
OSTI ID:
300366
Research Organizations:
Japan Atomic Energy Research Inst., Tokyo (Japan)
Country of Origin:
Japan
Language:
English
Other Identifying Numbers:
Other: ON: DE98755721; TRN: JP9807178
Availability:
OSTI as DE98755721
Submitting Site:
JPN
Size:
pp. 72-80
Announcement Date:

Citation Formats

Taniguchi, Masaki, and Tanaka, Satoru. Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O. Japan: N. p., 1998. Web.
Taniguchi, Masaki, & Tanaka, Satoru. Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O. Japan.
Taniguchi, Masaki, and Tanaka, Satoru. 1998. "Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O." Japan.
@misc{etde_300366,
title = {Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O}
author = {Taniguchi, Masaki, and Tanaka, Satoru}
abstractNote = {Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)}
place = {Japan}
year = {1998}
month = {Mar}
}