乙烷在V2O5(001)表面深度氧化反应机理的周期性密度泛函理论研究

采用周期密度泛函理论研究了V2O5 (001)表面乙烷深度氧化过程,结果表明,乙醛是主要的副产物,且脱附态的乙醛能很容易被氧化成乙酸,但多数乙醛在从表面脱附前已被氧化成COx.显然,在乙烷氧化脱氢反应的最终产物COx主要来源于乙醛....

Full description

Saved in:
Bibliographic Details
Published in催化学报 Vol. 34; no. 5; pp. 906 - 910
Main Authors 戴国梁, 李振华, 王文宁, 刘晶, 范康年
Format Journal Article
LanguageChinese
Published 复旦大学化学系,上海市分子催化和新材料重点实验室,上海200433%华中科技大学煤燃烧国家重点实验室,湖北武汉,430074 2013
Subjects
氧化脱氢
Oxidative dehydrogenation
乙烷
周期密度泛函
Deep oxidation
Periodic density functional
深度氧化
Ethane
Online AccessGet full text
ISSN0253-9837
DOI10.1016/S1872-2067(11)60523-8

Cover

Abstract 采用周期密度泛函理论研究了V2O5 (001)表面乙烷深度氧化过程,结果表明,乙醛是主要的副产物,且脱附态的乙醛能很容易被氧化成乙酸,但多数乙醛在从表面脱附前已被氧化成COx.显然,在乙烷氧化脱氢反应的最终产物COx主要来源于乙醛.
AbstractList 采用周期密度泛函理论研究了V2O5 (001)表面乙烷深度氧化过程,结果表明,乙醛是主要的副产物,且脱附态的乙醛能很容易被氧化成乙酸,但多数乙醛在从表面脱附前已被氧化成COx.显然,在乙烷氧化脱氢反应的最终产物COx主要来源于乙醛.
Author 戴国梁
刘晶
范康年
王文宁
李振华
AuthorAffiliation 复旦大学化学系,上海市分子催化和新材料重点实验室,上海200433%华中科技大学煤燃烧国家重点实验室,湖北武汉,430074
AuthorAffiliation_xml – name: 复旦大学化学系,上海市分子催化和新材料重点实验室,上海200433%华中科技大学煤燃烧国家重点实验室,湖北武汉,430074
Author_FL LIU Jing
LI Zhenhua
DAI Guoliang
WANG Wenning
FAN Kangnian
Author_FL_xml – sequence: 1
  fullname: DAI Guoliang
– sequence: 2
  fullname: LI Zhenhua
– sequence: 3
  fullname: WANG Wenning
– sequence: 4
  fullname: LIU Jing
– sequence: 5
  fullname: FAN Kangnian
Author_xml – sequence: 1
  fullname: 戴国梁
– sequence: 2
  fullname: 李振华
– sequence: 3
  fullname: 王文宁
– sequence: 4
  fullname: 刘晶
– sequence: 5
  fullname: 范康年
BookMark eNrjYmDJy89LZWCQNTTQMzQwNNMPNrQwN9I1MjAz1zA01DQzMDUy1rVgYeA0MDI11rW0MDbnYOAtLs5MMjAwMjK1MDYx4mQIebJz5vPm7U_nrAgz8jfVMDAw1HyxcMXLuYuebd_4dNeyZxuWP-2Z9rS_9-muKc_m7Ho-oe35rJanE1c8mzP_WcPyp-vbQGo2z37avhco9WLdrucLpjxfuY2HgTUtMac4lRdKczNourmGOHvolifmpSXmpcdn5ZcW5QFl4pNLMzNKEyuSjAwMjQ1MDQwNjUlRCwCmkGWq
ContentType Journal Article
Copyright Copyright © Wanfang Data Co. Ltd. All Rights Reserved.
Copyright_xml – notice: Copyright © Wanfang Data Co. Ltd. All Rights Reserved.
DBID 2B.
4A8
92I
93N
PSX
TCJ
DOI 10.1016/S1872-2067(11)60523-8
DatabaseName 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
DocumentTitle_FL Periodic DFT study of the deep oxidation in the oxidative dehydrogenation of ethane over V2O5 (001)
EndPage 910
ExternalDocumentID cuihuaxb201305011
GrantInformation_xml – fundername: 国家自然科学基金; 煤燃烧国家重点实验室开放基金; 国家重点基础研究发展计划; the National Natural Science Foundations of China; Open Fund of State Key Laboratory of Coal Combustion; National Basic Research Program of China
  funderid: (20973041,21273042,21203135,51076055); (FSKLCC1114); (973计划,2009CB623506,2011CB808505); (20973041,21273042,21203135,and 51076055); (FSKLCC1114); (973 Program,2009CB623506 and 2011CB808505)
GroupedDBID --K
--M
-02
-SB
-S~
.~1
0R~
1B1
1~.
1~5
29B
2B.
4.4
457
4A8
4G.
5GY
5VS
5XA
5XC
7-5
71M
8P~
92E
92I
93N
AABNK
AAEDT
AAEDW
AAIKJ
AAKOC
AALRI
AAOAW
AAQFI
AATTM
AAXKI
AAXUO
AAYWO
ABJNI
ABMAC
ABNUV
ABWVN
ABXDB
ACDAQ
ACGFS
ACRLP
ACRPL
ADBBV
ADEWK
ADEZE
ADMUD
ADNMO
AEBSH
AEIPS
AEKER
AENEX
AFTJW
AFXIZ
AGCQF
AGHFR
AGRNS
AGUBO
AGYEJ
AHPOS
AIEXJ
AIIUN
AIKHN
AITUG
AKRWK
AKURH
ALMA_UNASSIGNED_HOLDINGS
AMRAJ
ANKPU
APXCP
AXJTR
BKOJK
BLXMC
BNPGV
CAJEB
CCEZO
CDRFL
CS3
CW9
DU5
EBS
EFJIC
EJD
ENUVR
EO9
EP2
EP3
FDB
FEDTE
FIRID
FNPLU
FYGXN
GBLVA
HVGLF
HZ~
J1W
KOM
M41
MO0
N9A
O-L
O9-
OAUVE
OZT
P-8
P-9
PC.
PSX
Q--
Q38
RIG
ROL
SDC
SDF
SDG
SES
SPC
SPCBC
SSG
SSH
SSZ
T5K
TCJ
TGP
U1G
U5L
UY8
~G-
ID FETCH-wanfang_journals_cuihuaxb2013050113
ISSN 0253-9837
IngestDate Thu May 29 04:06:07 EDT 2025
IsPeerReviewed true
IsScholarly true
Issue 5
Keywords 氧化脱氢
Oxidative dehydrogenation
乙烷
周期密度泛函
Deep oxidation
Periodic density functional
深度氧化
Ethane
Language Chinese
LinkModel OpenURL
MergedId FETCHMERGED-wanfang_journals_cuihuaxb2013050113
ParticipantIDs wanfang_journals_cuihuaxb201305011
PublicationCentury 2000
PublicationDate 2013
PublicationDateYYYYMMDD 2013-01-01
PublicationDate_xml – year: 2013
  text: 2013
PublicationDecade 2010
PublicationTitle 催化学报
PublicationTitle_FL Chinese Journal of Catalysis
PublicationYear 2013
Publisher 复旦大学化学系,上海市分子催化和新材料重点实验室,上海200433%华中科技大学煤燃烧国家重点实验室,湖北武汉,430074
Publisher_xml – name: 复旦大学化学系,上海市分子催化和新材料重点实验室,上海200433%华中科技大学煤燃烧国家重点实验室,湖北武汉,430074
SSID ssib002258342
ssib001104832
ssib050169534
ssj0039716
ssib051367559
Score 4.026972
Snippet 采用周期密度泛函理论研究了V2O5 (001)表面乙烷深度氧化过程,结果表明,乙醛是主要的副产物,且脱附态的乙醛能很容易被氧化成乙酸,但多数乙醛在从表面脱附前已被氧化成COx....
SourceID wanfang
SourceType Aggregation Database
StartPage 906
Title 乙烷在V2O5(001)表面深度氧化反应机理的周期性密度泛函理论研究
URI https://d.wanfangdata.com.cn/periodical/cuihuaxb201305011
Volume 34
hasFullText 1
inHoldings 1
isFullTextHit
isPrint
journalDatabaseRights – providerCode: PRVESC
  databaseName: Baden-Württemberg Complete Freedom Collection (Elsevier)
  issn: 0253-9837
  databaseCode: GBLVA
  dateStart: 20110101
  customDbUrl:
  isFulltext: true
  dateEnd: 99991231
  titleUrlDefault: https://www.sciencedirect.com
  omitProxy: true
  ssIdentifier: ssj0039716
  providerName: Elsevier
– providerCode: PRVESC
  databaseName: Elsevier ScienceDirect
  issn: 0253-9837
  databaseCode: .~1
  dateStart: 20060101
  customDbUrl:
  isFulltext: true
  dateEnd: 99991231
  titleUrlDefault: https://www.sciencedirect.com
  omitProxy: true
  ssIdentifier: ssj0039716
  providerName: Elsevier
– providerCode: PRVESC
  databaseName: Elsevier SD Complete Freedom Collection
  issn: 0253-9837
  databaseCode: ACRLP
  dateStart: 20060101
  customDbUrl:
  isFulltext: true
  dateEnd: 99991231
  titleUrlDefault: https://www.sciencedirect.com
  omitProxy: true
  ssIdentifier: ssj0039716
  providerName: Elsevier
– providerCode: PRVESC
  databaseName: Elsevier SD Freedom Collection Journals [SCFCJ]
  issn: 0253-9837
  databaseCode: AIKHN
  dateStart: 20060101
  customDbUrl:
  isFulltext: true
  dateEnd: 99991231
  titleUrlDefault: https://www.sciencedirect.com
  omitProxy: true
  ssIdentifier: ssj0039716
  providerName: Elsevier
– providerCode: PRVLSH
  databaseName: Elsevier Journals
  issn: 0253-9837
  databaseCode: AKRWK
  dateStart: 20060101
  customDbUrl:
  isFulltext: true
  mediaType: online
  dateEnd: 99991231
  omitProxy: true
  ssIdentifier: ssj0039716
  providerName: Library Specific Holdings
link http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1LaxRBEB5CPOhFfOKbIDYkh4nz6p7uY8_uLEFQD0bJLeysGeNlBc2C5CCCEi-KCkFQIz4OJl58IBhc8H_4A5zd-C-squ7dnZgFEy9Lp6a66uuq6ulHumsc5wyPw6u5iupuzjNYoDT8hptlQd0NeQ4LrkDlUY77kOcviKnL0bkZPjMy-rN0aqm1kE02FofeK_kfrwIN_Iq3ZHfg2b5QIEAZ_Au_4GH43ZaPWRqxRDGlWBozGbIkZilnqsK0vBJc5DB5pAz58Fgy7QOVpcBdZTpgqUDuxMcKiWZaEMVjmkTIClOCCjUmq5ZHRcgD0qEM-pTHpKCCZjIixUYF8agaFmRPoK4Rc1lXyFRCKgBGtSQQoKZWhfZIKRQUS0R5Hk0VA6Yrm9DqqhUuQQvvxRIRJEsMxoS0CbSB9MssYBeZEm8F4aJcpAxYYnwuE-IVCBs1ppukcFSkjA36kO2eirkMS_FPNSOyLDDGBJoo1lhVS_m7YTFaLUmgW5DnJbYTTcmt55ESWBSyVxHMOtRYKsCyaQw43lhAeZaCMaWwkZJ8A9Uh0EyDVYqPtKbqRAHkwyBhJ8KdfN43puXRJBMaCxFjvCW9YRYAvUTEAgW4CXPDYz1JABKxc7SCuk7fzjEFRS-AoGNIBWxRiLPf0mgZ8NBV0mQQ6g3tYVR6hfHSOK08UZryKXOyestswmxsXfJlHLj4mQNMnYa9VuD_Ulw5mEL1D7Y2WtfnW_XbGQaVxz1MOrArwJ1CGGkn75QTLeKnHErnGQIuw6j_N8ccSXyQuJFjYkU6P2DmmCEmfqPdY9vowd3EswO4474_YaHSlcRmXm9eK82ep_c5e-2yd0ybd9h-Z2Rx_oCzu9L72uRBZ_rX9-fde-vFyhq-ucYB-8TG27Xfr9511r8U7fedz6vFw2fF40dFe7mz0u4-Weq-uF88XeusvO7cXS0-LSHP15fFgx_waONju_tmufvh2yFnopZOV6Zci2rWvlVvzW6xYHjYGW3eaM4dccaiSMJ6NueR4g1YxgkFw4-Q9Xrs80YYZvlR5_S_5R3bDtNxZ09A373BvdYTzujCzdbcSVh9LGSnyJF_AEL025I
linkProvider Elsevier
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=%E4%B9%99%E7%83%B7%E5%9C%A8V2O5%28001%29%E8%A1%A8%E9%9D%A2%E6%B7%B1%E5%BA%A6%E6%B0%A7%E5%8C%96%E5%8F%8D%E5%BA%94%E6%9C%BA%E7%90%86%E7%9A%84%E5%91%A8%E6%9C%9F%E6%80%A7%E5%AF%86%E5%BA%A6%E6%B3%9B%E5%87%BD%E7%90%86%E8%AE%BA%E7%A0%94%E7%A9%B6&rft.jtitle=%E5%82%AC%E5%8C%96%E5%AD%A6%E6%8A%A5&rft.au=%E6%88%B4%E5%9B%BD%E6%A2%81&rft.au=%E6%9D%8E%E6%8C%AF%E5%8D%8E&rft.au=%E7%8E%8B%E6%96%87%E5%AE%81&rft.au=%E5%88%98%E6%99%B6&rft.date=2013&rft.pub=%E5%A4%8D%E6%97%A6%E5%A4%A7%E5%AD%A6%E5%8C%96%E5%AD%A6%E7%B3%BB%2C%E4%B8%8A%E6%B5%B7%E5%B8%82%E5%88%86%E5%AD%90%E5%82%AC%E5%8C%96%E5%92%8C%E6%96%B0%E6%9D%90%E6%96%99%E9%87%8D%E7%82%B9%E5%AE%9E%E9%AA%8C%E5%AE%A4%2C%E4%B8%8A%E6%B5%B7200433%25%E5%8D%8E%E4%B8%AD%E7%A7%91%E6%8A%80%E5%A4%A7%E5%AD%A6%E7%85%A4%E7%87%83%E7%83%A7%E5%9B%BD%E5%AE%B6%E9%87%8D%E7%82%B9%E5%AE%9E%E9%AA%8C%E5%AE%A4%2C%E6%B9%96%E5%8C%97%E6%AD%A6%E6%B1%89%2C430074&rft.issn=0253-9837&rft.volume=34&rft.issue=5&rft.spage=906&rft.epage=910&rft_id=info:doi/10.1016%2FS1872-2067%2811%2960523-8&rft.externalDocID=cuihuaxb201305011
thumbnail_s http://utb.summon.serialssolutions.com/2.0.0/image/custom?url=http%3A%2F%2Fwww.wanfangdata.com.cn%2Fimages%2FPeriodicalImages%2Fcuihuaxb%2Fcuihuaxb.jpg