Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算

采用基于密度泛函理论的第一性原理赝势平面波方法计算了不同Ti 含量的MgxTi(1-x)H2 (x=0.25,0.5,0.75,0.875)体系的平衡晶格结构、总能量及稳定性.结果表明:氢原子在晶胞中的位置接近于四面体间隙位置; H―Ti 原子间距小于H―Mg原子间距,表明Ti 较Mg具有更强的"亲氢性",Ti 原子在吸引周围H原子的同时削弱了H―Mg键的强度; 随Ti 含量的增加,体系的稳定性和脱氢温度均降低,且MgxTi(1-x)H2体系与MgH2相比,稳定性更差,脱氢温度更低,表明Ti 可降低MgxTi(1-x)H2体系的分解温度并加速其脱氢动力学过程,表现出脱氢催化活性....

Full description

Saved in:
Bibliographic Details
Published in物理化学学报 Vol. 27; no. 12; pp. 2793 - 2798
Main Author 杜晓明 李武会 黄勇 吴尔冬
Format Journal Article
LanguageChinese
Published 沈阳理工大学材料科学与工程学院,沈阳,110159%中国科学院金属研究所,沈阳,110016 2011
Subjects
Online AccessGet full text
ISSN1000-6818
DOI10.3866/PKU.WHXB20112793

Cover

Abstract 采用基于密度泛函理论的第一性原理赝势平面波方法计算了不同Ti 含量的MgxTi(1-x)H2 (x=0.25,0.5,0.75,0.875)体系的平衡晶格结构、总能量及稳定性.结果表明:氢原子在晶胞中的位置接近于四面体间隙位置; H―Ti 原子间距小于H―Mg原子间距,表明Ti 较Mg具有更强的"亲氢性",Ti 原子在吸引周围H原子的同时削弱了H―Mg键的强度; 随Ti 含量的增加,体系的稳定性和脱氢温度均降低,且MgxTi(1-x)H2体系与MgH2相比,稳定性更差,脱氢温度更低,表明Ti 可降低MgxTi(1-x)H2体系的分解温度并加速其脱氢动力学过程,表现出脱氢催化活性.
AbstractList O641%TF123.7; 采用基于密度泛函理论的第一性原理赝势平面波方法计算了不同Ti 含量的MgxTi(1-x)H2 (x=0.25,0.5,0.75,0.875)体系的平衡晶格结构、总能量及稳定性.结果表明:氢原子在晶胞中的位置接近于四面体间隙位置; H―Ti 原子间距小于H―Mg原子间距,表明Ti 较Mg具有更强的"亲氢性",Ti 原子在吸引周围H原子的同时削弱了H―Mg键的强度; 随Ti 含量的增加,体系的稳定性和脱氢温度均降低,且MgxTi(1-x)H2体系与MgH2相比,稳定性更差,脱氢温度更低,表明Ti 可降低MgxTi(1-x)H2体系的分解温度并加速其脱氢动力学过程,表现出脱氢催化活性.
采用基于密度泛函理论的第一性原理赝势平面波方法计算了不同Ti 含量的MgxTi(1-x)H2 (x=0.25,0.5,0.75,0.875)体系的平衡晶格结构、总能量及稳定性.结果表明:氢原子在晶胞中的位置接近于四面体间隙位置; H―Ti 原子间距小于H―Mg原子间距,表明Ti 较Mg具有更强的"亲氢性",Ti 原子在吸引周围H原子的同时削弱了H―Mg键的强度; 随Ti 含量的增加,体系的稳定性和脱氢温度均降低,且MgxTi(1-x)H2体系与MgH2相比,稳定性更差,脱氢温度更低,表明Ti 可降低MgxTi(1-x)H2体系的分解温度并加速其脱氢动力学过程,表现出脱氢催化活性.
Author 杜晓明 李武会 黄勇 吴尔冬
AuthorAffiliation 沈阳理工大学材料科学与工程学院,沈阳110159 中国科学院金属研究所,沈阳110016
AuthorAffiliation_xml – name: 沈阳理工大学材料科学与工程学院,沈阳,110159%中国科学院金属研究所,沈阳,110016
Author_FL DU Xiao-Ming
LI Wu-Hui
HUANG Yong
WU Er-Dong
Author_FL_xml – sequence: 1
  fullname: DU Xiao-Ming
– sequence: 2
  fullname: LI Wu-Hui
– sequence: 3
  fullname: HUANG Yong
– sequence: 4
  fullname: WU Er-Dong
Author_xml – sequence: 1
  fullname: 杜晓明 李武会 黄勇 吴尔冬
BookMark eNotj79Lw0AUx2-oYK3dHXVySn2XM5e7sRZtxIoOEd3K5ce1kZpqirRuHYpjETqIFRQnHUqXggSK_02a888wpS7v-4Hvh_d4GygXtkMfoS0MJcIo3Ts_uShdWlcHOmCsm5zkUB4DgEYZZuuo2OkEDmQVGDpleVQ-bWh2oFnbyc9Izebpy_cS5qP0bZDEQ_Uaq6_ZYjpO-59qPFCTSRL3M14M39XT4-_0Q02fN9GaFK2OX_zPArKPDu2KpdXOqseVck1zDQaa5Dr4mPpYGBLrjDNPmAyox4XnGJI50tMNwrnngwkS-y7B1APmEtNhkklTkgLaXa3tilCKsFG_bt9HYXaw3m01ez1n-S7OBmTmzsp0m-2wcRdk7m0U3Ijoob4PYHLgBvkDqGNsVQ
ClassificationCodes O641%TF123.7
ContentType Journal Article
Copyright Copyright © Wanfang Data Co. Ltd. All Rights Reserved.
Copyright_xml – notice: Copyright © Wanfang Data Co. Ltd. All Rights Reserved.
DBID 2RA
92L
CQIGP
~WA
2B.
4A8
92I
93N
PSX
TCJ
DOI 10.3866/PKU.WHXB20112793
DatabaseName 维普期刊资源整合服务平台
中文科技期刊数据库-CALIS站点
中文科技期刊数据库-7.0平台
中文科技期刊数据库- 镜像站点
Wanfang Data Journals - Hong Kong
WANFANG Data Centre
Wanfang Data Journals
万方数据期刊 - 香港版
China Online Journals (COJ)
China Online Journals (COJ)
DatabaseTitleList

DeliveryMethod fulltext_linktorsrc
Discipline Chemistry
DocumentTitleAlternate First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System
DocumentTitle_FL First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System
EndPage 2798
ExternalDocumentID wlhxxb201112010
40079095
GrantInformation_xml – fundername: 辽宁省博士启动基金
  funderid: (20091066)
GroupedDBID -02
2B.
2C.
2RA
5XA
5XC
92E
92I
92L
ACGFS
AENEX
ALMA_UNASSIGNED_HOLDINGS
CCEZO
CDRFL
CQIGP
CW9
EBS
EJD
FIJ
OK1
P2P
RIG
TCJ
TGP
U1G
U5L
~WA
4A8
93N
AAXUO
AAYWO
ADMLS
FDB
M41
PSX
ROL
UY8
ID FETCH-LOGICAL-c580-f920e16e1a5f12898da7806d9adb5f8bfd25399de070f1ec316d08c37b8f8f7f3
ISSN 1000-6818
IngestDate Thu May 29 03:54:35 EDT 2025
Wed Feb 14 11:04:05 EST 2024
IsPeerReviewed true
IsScholarly true
Issue 12
Keywords 赝势平面波
晶体结构
MgxTi(1-x)H2
稳定性
Language Chinese
LinkModel OpenURL
MergedId FETCHMERGED-LOGICAL-c580-f920e16e1a5f12898da7806d9adb5f8bfd25399de070f1ec316d08c37b8f8f7f3
Notes 11-1892/06
First-principles calculations were performed to determine the equilibrium crystal structures, energetic properties, and stability of MgxTi(1-x)H2 (x=0.25, 0.5, 0.75, 0.875) systems containing different amounts of titanium using the pseudopotential plane-wave method based on density functional theory. The calculation results show that the hydrogen atoms in the MgxTi(1-x)H2 hydrides roughly occupy the tetrahedral interstitial sites. The calculated H --Ti distances are less than the H- Mg distances. This indicates that Ti has a more notable affinity for hydrogen than Mg. The bonding strength of H -- Mg is weaker when the Ti atom attracts surrounding hydrogen atoms. The stabilization and dehydrogenation temperatures of the hydrides MgxTi(1-x)H2 are lower than those of MgH2 with an increasing Ti content. This indicates that titanium can reduce the decomposition temperature of the MgxTi(1-x)H2 hydrides and play a significant catalytic role in improving the dehydrogenation dynamic properties of the MgxTi(1
PageCount 6
ParticipantIDs wanfang_journals_wlhxxb201112010
chongqing_primary_40079095
PublicationCentury 2000
PublicationDate 2011
PublicationDateYYYYMMDD 2011-01-01
PublicationDate_xml – year: 2011
  text: 2011
PublicationDecade 2010
PublicationTitle 物理化学学报
PublicationTitleAlternate Acta Physico-Chimica Sinica
PublicationTitle_FL ACTA PHYSICO-CHIMICA SINICA
PublicationYear 2011
Publisher 沈阳理工大学材料科学与工程学院,沈阳,110159%中国科学院金属研究所,沈阳,110016
Publisher_xml – name: 沈阳理工大学材料科学与工程学院,沈阳,110159%中国科学院金属研究所,沈阳,110016
SSID ssib001105268
ssj0030168
ssib024507715
ssib002258135
ssib051374152
ssib057925156
Score 1.9178066
Snippet 采用基于密度泛函理论的第一性原理赝势平面波方法计算了不同Ti 含量的MgxTi(1-x)H2 (x=0.25,0.5,0.75,0.875)体系的平衡晶格结构、总能量及稳定性.结果表明:氢原子在晶...
O641%TF123.7; 采用基于密度泛函理论的第一性原理赝势平面波方法计算了不同Ti 含量的MgxTi(1-x)H2 (x=0.25,0.5,0.75,0.875)体系的平衡晶格结构、总能量及稳定性.结果表明:...
SourceID wanfang
chongqing
SourceType Aggregation Database
Publisher
StartPage 2793
SubjectTerms MgxTi(1-x)H2
晶体结构
稳定性
赝势平面波
Title Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算
URI http://lib.cqvip.com/qk/92644X/201112/40079095.html
https://d.wanfangdata.com.cn/periodical/wlhxxb201112010
Volume 27
hasFullText 1
inHoldings 1
isFullTextHit
isPrint
journalDatabaseRights – providerCode: PRVALS
  databaseName: IngentaConnect Open Access Journals
  issn: 1000-6818
  databaseCode: FIJ
  dateStart: 20080115
  customDbUrl:
  isFulltext: true
  dateEnd: 20150615
  titleUrlDefault: http://www.ingentaconnect.com/content/title?j_type=online&j_startat=Aa&j_endat=Af&j_pagesize=200&j_page=1
  omitProxy: true
  ssIdentifier: ssj0030168
  providerName: Ingenta
link http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1LaxRBEB5CPOhFfJv4YA_2SSbOq6e7j92bCWsk4mGDuS3zTATZ-Egw5JRD8BiEHMQIiic9hFwCEgj-myTjz7Cqp3dnElZ8wLDUTlVXd1X1Tn09O11jWfdo7qc5zCSbx15mB5ASbCFyWKywwk2LzGGJj5uT5x6HnflgdoEujI3faDy1tLqSTKXrI_eV_E9U4RzEFXfJ_kNkh0rhBNAQX_iECMPnX8V4btHuPrM790kUEDVNhE8iRpRPlCJRSIQgKjzNUpoAVkR4oFmc8AhZQiENhOSoIaJERkRIFOYOkUzLSN0KZNp4mOZOQ4aiNjGjhR3CoXeOeqSrWwGLNcEwnuSCSNGQBw1tIjQhp4lsEtCLJJIOpoi2AyxrG1uNZWjQGRG0MBxogUFDB7IWEegWtAu6BoLVHIqDUpqjHCIqEVDUbt4qceubJNiL8gjnqFRUfmwYpsAFVNsTGGcNDUM7tB-FNgWdBQ3dhswwVEM9OlQw4lpGYFvpwa9mxEi8NkAwQJXEo0YbtEITFc6PET0OtAHBByzl4tRB4cofDIOnqtgInAS_79qpNruaBIiVBkJucqLJkFX1hsGVwGvmO1a939JgJ_jKR-Vln4d4i-jJo_mpp50FhbGpW56qdv7m-dLaWoICrqe3Tp7zWBhg6pp5OFvjfFeXKWrgUMrdGvd7AaxyWI1zqesjcB7ieMoEwHosIlVBNkhyZs-sMb56ngFH_eDsmLEGy9Jyf_ElIEu90a9fxP3FBibtXrIumsVkS1ZXhsvW2PrSFet8e_AOx6uWNFeI1tGP7XL_8OTDdyQOt08-bR4dbJUfD8pv-8d7OycbX8udzXJ39-hgA-jjrc_lu7c_976Ue--vWd2ZqNvu2OalKXZKuWMXwnNyN8zdmBYAPQXPYsadMBNxltCCJ0XmYS3qLIdUX7h56rth5vDUZwkveMEK_7o13l_u5zetFoB5JlIRFCnk7JjHPGMpdZPY8YPCy3M2YU0OPdF7UdXG6QEkYAKWbRNWy7imZy6Yr3tnYjv5Z5Fb1oXqPxw8blvjK69W8zuwCFhJ7uoJ8QvGz795
linkProvider Ingenta
openUrl ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Mg-Ti-H+%E4%BD%93%E7%B3%BB%E6%99%B6%E4%BD%93%E7%BB%93%E6%9E%84%E4%B8%8E%E7%9B%B8%E7%A8%B3%E5%AE%9A%E6%80%A7%E7%9A%84%E7%AC%AC%E4%B8%80%E6%80%A7%E5%8E%9F%E7%90%86%E8%AE%A1%E7%AE%97&rft.jtitle=%E7%89%A9%E7%90%86%E5%8C%96%E5%AD%A6%E5%AD%A6%E6%8A%A5&rft.au=%E6%9D%9C%E6%99%93%E6%98%8E&rft.au=%E6%9D%8E%E6%AD%A6%E4%BC%9A&rft.au=%E9%BB%84%E5%8B%87&rft.au=%E5%90%B4%E5%B0%94%E5%86%AC&rft.date=2011&rft.pub=%E6%B2%88%E9%98%B3%E7%90%86%E5%B7%A5%E5%A4%A7%E5%AD%A6%E6%9D%90%E6%96%99%E7%A7%91%E5%AD%A6%E4%B8%8E%E5%B7%A5%E7%A8%8B%E5%AD%A6%E9%99%A2%2C%E6%B2%88%E9%98%B3%2C110159%25%E4%B8%AD%E5%9B%BD%E7%A7%91%E5%AD%A6%E9%99%A2%E9%87%91%E5%B1%9E%E7%A0%94%E7%A9%B6%E6%89%80%2C%E6%B2%88%E9%98%B3%2C110016&rft.issn=1000-6818&rft.volume=27&rft.issue=12&rft.spage=2793&rft.epage=2798&rft_id=info:doi/10.3866%2FPKU.WHXB20112793&rft.externalDocID=wlhxxb201112010
thumbnail_s http://utb.summon.serialssolutions.com/2.0.0/image/custom?url=http%3A%2F%2Fimage.cqvip.com%2Fvip1000%2Fqk%2F92644X%2F92644X.jpg
http://utb.summon.serialssolutions.com/2.0.0/image/custom?url=http%3A%2F%2Fwww.wanfangdata.com.cn%2Fimages%2FPeriodicalImages%2Fwlhxxb%2Fwlhxxb.jpg