On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study

被引：54
|
作者：
Yoo, Jong Suk [1 ,2 ]
Khan, Tuhin S. [1 ,2 ]
Abild-Pedersen, Frank [1 ,2 ]
Norskov, Jens K. [1 ,2 ]
Studt, Felix [1 ,2 ]
机构：
[1] Stanford Univ, SUNCAT Ctr Interface Sci & Catalysis, Dept Chem Engn, Stanford, CA 94305 USA
[2] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA
来源：
CHEMICAL COMMUNICATIONS | 2015年 / 51卷 / 13期
关键词：
TRANSITION-METALS; PARTIAL OXIDATION; HETEROGENEOUS CATALYSIS; GOLD CATALYSTS; ACTIVE OXYGEN; ATOMIC OXYGEN; METHANE; DISSOCIATION; CLEAVAGE; AMMONIA;
D O I：
10.1039/c4cc08658a
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
During A-H (A = C, N, O) bond cleavage on O* or OH* pre-covered (111) surfaces, the oxygen species play the role of modifying the reaction energy by changing the species involved in the initial and final states of the reaction.
引用
收藏
页码：2621 / 2624
页数：4
相关论文
共 50 条
  • [1] Density functional theory study of O-H and C-H bond scission of methanol catalyzed by a chemisorbed oxygen layer on Cu(111)
    Li, Jonathan
    Zhou, Guangwen
    SURFACE SCIENCE, 2016, 646 : 288 - 297
  • [2] Density Functional Theory Study on N-O Bond Dissociation Enthalpies
    Zheng Wen-Rui
    Xu Jing-Li
    Xiong Rui
    ACTA PHYSICO-CHIMICA SINICA, 2010, 26 (09) : 2535 - 2542
  • [3] Role of H and OH surface species in the reduction of the C??O double bond
    Bettahar, Mohammed M.
    MOLECULAR CATALYSIS, 2021, 502
  • [4] Density functional theory study on the C-H bond activation of alkane by cytochrome P450
    Yoshizawa, K
    OXYGEN AND LIFE: OXYGENASES, OXIDASE AND LIPID MEDIATORS, 2002, 1233 : 191 - 195
  • [5] C-H Bond Activation of Methane via σ-d Interaction on the IrO2(110) Surface: Density Functional Theory Study
    Wang, Chia-Ching
    Siao, Shih Syong
    Jiang, Jyh-Chiang
    JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (10): : 6367 - 6370
  • [6] The Role of AQ in the Regioselectivity of Strong Alkyl C-O Bond Activation Catalyzed by Pd(OAc)2: A Density Functional Theory Mechanistic Study
    Wang, Rui
    Liu, Yangqiu
    Wang, Qianyue
    Zhang, Lin
    Li, Zhewei
    Pu, Min
    Lei, Ming
    INORGANIC CHEMISTRY, 2021, 60 (23) : 17555 - 17564
  • [7] Density Functional Theoretical Study on the N-H Bond Activation by Ir Pincer Complexes
    Cho, Hyun
    Woo, Han Young
    Hwang, Sungu
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2010, 31 (05): : 1421 - 1423
  • [8] Group-IV-based selective C-H bond activation of a diamondoid-A density functional theory study
    Suleiman, Motasem
    Taullaj, Fioralba
    Fekl, Ulrich
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021, 121 (11)
  • [9] The effect of a silica support: a density functional theory study of the C-H bond activation of ethane on a nickel oxide cluster
    Lin, Xufeng
    Xi, Yanyan
    Phillips, David L.
    Guo, Wenyue
    JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2016, 29 (03) : 134 - 144
  • [10] Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)
    Sahar
    Bari, Alina
    Irfan, Muhammad
    Zara, Zeenat
    Eliasson, Bertil
    Ayub, Khurshid
    Iqbal, Javed
    JOURNAL OF MOLECULAR STRUCTURE, 2017, 1143 : 8 - 19
12345