Role of the second coordination sphere in selectivity of O2 reduction with Fe porphyrins: An ab-initio MD perspective

被引:0
|
作者
Pierpont, Aaron W. [1 ]
Wasylenko, Derek [2 ]
Raugei, Simone [1 ]
Mayer, James M. [2 ]
机构
[1] Pacific NW Natl Lab, Ctr Mol Electrocatalyasis, Richland, WA 99354 USA
[2] Univ Washington, Dept Chem, Seattle, WA 98195 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
339-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Ab initio prediction of half-metallic ferromagnetism in Zn(TM)O2 (TM = Cr, Mn, Fe, Co, Ni) compounds
    Thangavel, R.
    Rajagopalan, M.
    Kumar, J.
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2008, 320 (05) : 774 - 778
  • [32] Formation of Au nanostructures at step edges of Pd3Fe(111) and their role in O2 reduction
    Yang, Xiaofang
    Koel, Bruce E.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [33] Regulating the N-Coordination Structure of Fe-Fe Dual Sites as the Electrocatalyst for the O2 Reduction Reaction in Metal-Air Batteries
    Xu, Yan
    Li, Wenyuan
    Chen, Long
    Li, Wenzhang
    Feng, Wenhui
    Qiu, Xiaoqing
    INORGANIC CHEMISTRY, 2023, 62 (13) : 5253 - 5261
  • [34] Ab initio and transition state theory study of the OH + HO2 → H2O + O2(3Σg-)/O2(1Δg) reactions: yield and role of O2(1Δg) in H2O2 decomposition and in combustion of H2
    Monge-Palacios, M.
    Sarathy, S. Mani
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (06) : 4478 - 4489
  • [35] The Unique Role of the Second Coordination Sphere to Unlock and Control Catalysis in Nonheme Fe(II)/2-Oxoglutarate Histone Demethylase KDM2A
    Thomas, Midhun George
    Rifayee, Simahudeen Bathir Jaber Sathik
    Chaturvedi, Shobhit S.
    Gorantla, Koteswara Rao
    White, Walter
    Wildey, Jon
    Schofield, Christopher J.
    Christov, Christo Z.
    INORGANIC CHEMISTRY, 2024, 63 (23) : 10737 - 10755
  • [36] Rational Design of Mononuclear Iron Porphyrins for Facile and Selective 4e-/4H+ O2 Reduction: Activation of O-O Bond by 2nd Sphere Hydrogen Bonding
    Bhunia, Sarmistha
    Rana, Atanu
    Roy, Pronay
    Martin, Daniel J.
    Pegis, Michael L.
    Roy, Bijan
    Dey, Abhishek
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2018, 140 (30) : 9444 - 9457
  • [38] Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface
    Mkhonto, Peace P.
    Chauke, Hasani R.
    Ngoepe, Phuti E.
    MINERALS, 2015, 5 (04) : 665 - 678
  • [39] O2 adsorption on Fe3O4 (110) surface and effect of gangue element Al doping: combined study of binding experiment and ab initio molecular dynamics
    Liu, Zheng-jian
    Jiang, Hui-qing
    Wang, Yao-zu
    Zhang, Jian-liang
    Qiao, Hong-mei
    Zheng, An-yang
    Guo, Fang-yu
    JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL, 2024, 31 (04) : 810 - 827
  • [40] O2 adsorption on Fe3O4 (110) surface and effect of gangue element Al doping: combined study of binding experiment and ab initio molecular dynamics
    Zheng-jian Liu
    Hui-qing Jiang
    Yao-zu Wang
    Jian-liang Zhang
    Hong-mei Qiao
    An-yang Zheng
    Fang-yu Guo
    Journal of Iron and Steel Research International, 2024, 31 : 810 - 827