Density functional cluster calculations on metal deposition at oxide surfaces

被引:0
|
作者
Rosch, N
Pacchioni, G
机构
关键词
D O I
暂无
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:353 / 370
页数:18
相关论文
共 50 条
  • [11] Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces
    Hinuma, Yoyo
    Toyao, Takashi
    Kamachi, Takashi
    Maeno, Zen
    Takakusagi, Satoru
    Furukawa, Shinya
    Takigawa, Ichigaku
    Shimizu, Ken-ichi
    JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (51): : 29435 - 29444
  • [12] DENSITY-FUNCTIONAL CALCULATIONS FOR CERIUM METAL
    SODERLIND, P
    ERIKSSON, O
    TRYGG, J
    JOHANSSON, B
    WILLS, JM
    PHYSICAL REVIEW B, 1995, 51 (07): : 4618 - 4621
  • [14] Density functional theory study of NOx adsorption on alkaline earth metal oxide and transition metal surfaces
    Lim, Jae Yul
    Kim, Kyeounghak
    Kim, Eui Yong
    Han, Jeong Woo
    KOREAN JOURNAL OF CHEMICAL ENGINEERING, 2019, 36 (08) : 1258 - 1266
  • [15] Density functional theory study of NOx adsorption on alkaline earth metal oxide and transition metal surfaces
    Jae Yul Lim
    Kyeounghak Kim
    Eui Yong Kim
    Jeong Woo Han
    Korean Journal of Chemical Engineering, 2019, 36 : 1258 - 1266
  • [16] Cluster modeling of chemisorption and reactions on metal oxide surfaces
    Xu, X
    Lü, X
    Wang, NQ
    Zhang, QE
    ACTA PHYSICO-CHIMICA SINICA, 2004, 20 : 1045 - 1054
  • [17] The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts
    Getsoian, Andrew Bean
    Bell, Alexis T.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (48): : 25562 - 25578
  • [18] Adhesion of Oxide Layer to Metal-Doped Aluminum Hydride Surface: Density Functional Calculations
    Takezawa, Tomoki
    Itoi, Junichi
    Kannan, Takashi
    PROCEEDING OF THE 3RD INTERNATIONAL CONFERENCE OF GLOBAL NETWORK FOR INNOVATIVE TECHNOLOGY 2016 (3RD IGNITE-2016): ADVANCED MATERIALS FOR INNOVATIVE TECHNOLOGIES, 2017, 1865
  • [19] Density functional theory calculations of molecular nitrogen on a ruthenium cluster
    Shrivastava, KN
    Ammal, SSC
    Tsuruya, H
    Takami, S
    Endou, A
    Kubo, M
    Teraishi, K
    Miyamoto, A
    Ozaki, A
    CHEMICAL PHYSICS LETTERS, 1999, 313 (1-2) : 279 - 282
  • [20] Cluster geometries from density functional calculations - prospects and limitations
    Jones, RO
    EUROPEAN PHYSICAL JOURNAL D, 1999, 9 (1-4): : 81 - 84