位置：成果数据库 > 期刊 > 期刊详情页
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（英文）
  • ISSN号：0253-9837
  • 期刊名称：《催化学报》
  • 分类：O643.3[理学—物理化学;理学—化学]
  • 作者机构：复旦大学化学系,上海市分子催化和新材料重点实验室, 华中科技大学煤燃烧国家重点实验室
  • 相关基金：supported by the National Natural Science Foundations of China(20973041,21273042,21203135,and 51076055);Open Fund of State Key Laboratory of Coal Combustion(FSKLCC1114);National Basic Research Program of China(973 Program,2009CB623506 and 2011CB808505)~~
作者： 戴国梁, 李振华, 王文宁, 刘晶, 范康年
关键词： 深度氧化, 乙烷, 氧化脱氢, 周期密度泛函, Deep oxidation Ethane Oxidative dehydrogenation Periodic density functional
中文摘要：

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.

英文摘要：

The mechanism of the deep oxidation in ethane oxidative dehydrogenation (ODH) over V2O5(001) was investigated by periodic DFT. In ethane ODH over V2O5(001), acetaldehyde formation is the main side reaction. Desorbed acetaldehyde can be further easily oxidized to acetic acid. However, before they can desorb from the surface, most of the acetaldehyde species are oxidized to COx . The oxidation product COx mainly comes from the oxidation of acetaldehyde.

同期刊论文项目
通用分子动力学模拟程序的显卡实现及其在金属团簇和纳米粒子动力学模拟中的应用
期刊论文 7 会议论文 1
甲酸/甲酸盐催化分解制氢及其逆反应的第一性原理研究
期刊论文 1
低碳烷烃在负载型钒基催化剂表面深度氧化机理的第一性原理研究
期刊论文 21
基于密度泛函理论的SCR催化剂对燃煤汞的非均相氧化机理和反应动力学研究
期刊论文 14 会议论文 8
同项目期刊论文
CO oxidation catalyzed by a single gold atom: benchmark calculations and the performance of DFT meth
Validation of Density Functional Methods for the Calculation of Small Gold Clusters
Frustrated Lewis Pair Induced Boroauration of Terminal Alkynes
Matrix Isolation Spectroscopic and Theoretical Study of Carbon Dioxide Activation by Titanium Oxide
Periodic density functional theory studies of the VOx/TiO2 (anatase) catalysts: Structure and stabil
Periodic DFT study of the deep oxidation in the oxidative dehydrogenation of ethane over V2O5 (001)
Effect of SO2 on mercury binding on carbonaceous surfaces
Theoretical studies of mercury-bromine species adsorption mechanism on carbonaceous surface
Effects of water vapor and trace gas impurities in flue gas on CO2/N2 separation using ZIF-68
硫化氢对碳基吸附汞的影响机理研究
CO对碳基吸附汞的影响机理研究
Mercury oxidation mechanism on Pd(100) surface from first-principles calculations
The adsorption mechanism of elemental mercury on CuO (110) surface
Threaded structures based on the recognition of 1, 5-dinaphtho-crown ethers to paraquat and vinylogo
[2] Pseudorotaxanes Based on Naphtho-21-crown-7 and Secondary Dialkylammonium Salts: Remarkably Impr
一种苯并咪唑类双极性蓝色磷光主体材料的合成及性能
非对称双极性(D-π-A)吡啶Salophen席夫碱锌/镍配合物的合成、表征、线性及非线性光学性质研究
Reaction of CH3CHO with Y+: A density functional theoretical study
Copper/iron-catalyzed Ullmann coupling of diiodo- and dibromoarenes and diphenols for the synthesis
A triply-responsive pillar[6]arene-basedsupramolecular amphiphile for tunableformation of vesicles a
Investigations into the nature of halogenandhydrogen-bonding interactions of some heteroaromatic rin
K+ Responsive Supramolecular Polymer Constructed by Dibenzo-30-Crown-10/Paraquat-Based Molecular Rec
Adsorption and Separation Capabilities of Short Linear Alkanes in TwoMOFs with Different Topology
The solvatochromism and aggregation-inducedenhanced emission based on triphenylaminepropenone
水分子夹2,6-二（2-苯并咪唑基）吡啶水合物的晶体结构、氢键和DFT研究
Copper-catalyzed synthesis of aromatic carboxylic acids from arylboronic acids and acetyl acetate
Efficient and tunable phosphorescence of new platinum(II) complexesbased on the donor–p–acceptor Sch
Palladium-catalyzed highly regioselective 2-arylation of 2,x-dibromopyridines and its application in
Rational design of cobalt molecular square complexes with exact coplanar corners by bis-chelating 4,
煤燃烧中汞与氟化氢的反应机理研究
期刊信息
  • 《催化学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国化学会 中国科学院大连化学物理研究所
  • 主编：李灿 张涛
  • 地址：大连市沙河口区中山路457号
  • 邮编：116023
  • 邮箱：chxb@dicp.ac.cn
  • 电话：0411-84379240
  • 国际标准刊号：ISSN：0253-9837
  • 国内统一刊号：ISSN：21-1195/O6
  • 邮发代号:8-93
  • 获奖情况:
  • 第三届国家期刊奖提名奖,中国科协精品科技期刊示范项目
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国工程索引,美国剑桥科学文摘,美国科学引文索引（扩展库）,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:19199