First-principles microkinetic modeling of methane oxidation over PdO(101)

被引：0
|
作者：
Van den Bossche, Maxime [2 ]
Gronbeck, Henrik [1 ]
机构：
[1] Chalmers Univ Technol, Gothenburg, Sweden
[2] Chalmers Univ Technol, Appl Phys, Gothenburg, Sweden
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2015年 / 249卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
252
引用
收藏
页数：2
相关论文
共 50 条
  • [41] First-Principles Theory for the Reaction of Chlorine with Methane
    Hoppe, Hannes
    Manthe, Uwe
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (11): : 2563 - 2566
  • [42] Building large microkinetic models with first-principles' accuracy at reduced computational cost
    Sutton, Jonathan E.
    Vlachos, Dionisios G.
    CHEMICAL ENGINEERING SCIENCE, 2015, 121 : 190 - 199
  • [43] Steady-State CO Oxidation on Pd(111): First-Principles Kinetic Monte Carlo Simulations and Microkinetic Analysis
    Simone Piccinin
    Michail Stamatakis
    Topics in Catalysis, 2017, 60 : 141 - 151
  • [44] Steady-State CO Oxidation on Pd(111): First-Principles Kinetic Monte Carlo Simulations and Microkinetic Analysis
    Piccinin, Simone
    Stamatakis, Michail
    TOPICS IN CATALYSIS, 2017, 60 (1-2) : 141 - 151
  • [45] First-Principles Microkinetic Study of the Catalytic Hydrodeoxygenation of Guaiacol on Transition Metal Surfaces
    Morteo-Flores, Fabian
    Quayle, Max
    Salom-Catala, Antoni
    Pera-Titus, Marc
    Roldan, Alberto
    CHEMCATCHEM, 2023, 15 (24)
  • [46] First-Principles Microkinetic Study of the Catalytic Hydrodeoxygenation of Guaiacol on Transition Metal Surfaces
    Morteo-Flores, Fabian
    Quayle, Max
    Salom-Catala, Antoni
    Pera-Titus, Marc
    Martinez, Alberto Roldan
    CHEMCATCHEM, 2023,
  • [47] A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies
    Hoffmann, Max J.
    Bligaard, Thomas
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (03) : 1583 - 1593
  • [48] First-principles modeling of electron transport
    Stokbro, K.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (06)
  • [49] Defects and diffusion: First-principles modeling
    Lee, YJ
    Nieminen, RM
    DIFFUSIONS IN MATERIALS: DIMAT2000, PTS 1 & 2, 2001, 194-1 : 261 - 278
  • [50] First-Principles Modeling in Heterogeneous Electrocatalysis
    Alfonso, Dominic R.
    Tafen, De Nyago
    Kauffmann, Douglas R.
    CATALYSTS, 2018, 8 (10):
12345