Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

被引：0
|
作者：
Chiang, Tsu-Wu [1 ]
Chernatynskiy, Aleksandr [1 ]
Noordhoek, Mark J. [1 ]
Sinnott, Susan B. [1 ]
Phillpot, Simon R. [1 ]
机构：
[1] Department of Materials Science and Engineering, University of Florida, Gainesville,FL,32611, United States
来源：
Computational Materials Science | 2015年 / 98卷 / 01期
关键词：
Compilation and indexing terms; Copyright 2025 Elsevier Inc;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Zirconium - Density functional theory - Oxygen - Prisms
引用
收藏
页码：112 / 116
相关论文
共 50 条
  • [31] Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations
    Skulason, Egill
    Tripkovic, Vladimir
    Bjorketun, Marten E.
    Gudmundsdottir, Sigridur
    Karlberg, Gustav
    Rossmeisl, Jan
    Bligaard, Thomas
    Jonsson, Hannes
    Norskov, Jens K.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (42): : 18182 - 18197
  • [32] Density functional theory calculations on the CO catalytic oxidation on Al-embedded graphene
    Jiang, Q. G.
    Ao, Z. M.
    Li, S.
    Wen, Z.
    RSC ADVANCES, 2014, 4 (39): : 20290 - 20296
  • [33] Density functional theory calculations of oxidation potentials of some aromatic hydrocarbons derivatives in acetonitrile
    Alizadeh, K.
    Seyyedi, S.
    Shamsipur, M.
    POLISH JOURNAL OF CHEMISTRY, 2008, 82 (07) : 1449 - 1456
  • [34] A systematic study of CO oxidation on metals and metal oxides: Density functional theory calculations
    Gong, XQ
    Liu, ZP
    Raval, R
    Hu, P
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (01) : 8 - 9
  • [35] Magnetic Anisotropy of Yttrium Iron Garnet from Density Functional Theory
    Lin, Yaning
    Jin, Lichuan
    Zhang, Dainan
    Zhang, Huaiwu
    Wang, Zhiguo
    JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 127 (01): : 689 - 695
  • [36] DENSITY FUNCTIONAL CALCULATIONS FOR LIQUID-METAL SURFACES
    GOODISMAN, J
    ROSINBERG, ML
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1983, 16 (06): : 1143 - 1152
  • [37] Density Functional Theory Study of the Partial Oxidation of Methane to Methanol on Au and Pd Surfaces
    Nasrallah, Ali
    Engel, Julien
    Catlow, C. Richard A.
    Willock, David J.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (34): : 18770 - 18785
  • [38] Crystal chemistry of molybdenum phosphides from density functional theory calculations
    Winkler, B
    Knorr, K
    Hytha, M
    Milman, V
    Soto, V
    Avalos, M
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2003, 64 (03) : 405 - 411
  • [39] Origin of the lone pair of α-PbO from density functional theory calculations
    Watson, GW
    Parker, SC
    JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (08): : 1258 - 1262
  • [40] Phase stability and transformations in NiTi from density functional theory calculations
    Vishnu, Karthik Guda
    Strachan, Alejandro
    ACTA MATERIALIA, 2010, 58 (03) : 745 - 752
12345