Activation and Adsorption of CO2 on Copper Surfaces and Clusters

被引：5
|
作者：
Gautam, Seema [1 ]
Goel, Neetu [2 ]
Dharmvir, Keya [1 ]
机构：
[1] Panjab Univ, Dept Phys, Ctr Adv Studies, Chandigarh 160014, India
[2] Panjab Univ, Ctr Adv Studies, Dept Chem, Chandigarh 160014, India
来源：
SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B | 2014年 / 1591卷
关键词：
Copper; Cluster; Adsorption; Carbon dioxide; DFT; PW91;
D O I：
10.1063/1.4872603
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The activation and adsorption of CO2 over Cun clusters have been investigated by first principle calculations. Results of these calculations are compared with the previous studies of adsorption of CO2 on Cu (hkl) surfaces [Wang et al. Surface Science 570 (2004) 205-217]. We find that CO2 is preferentially adsorbed over the clusters in comparison with Cu (hkl) surfaces. The Cu-13 cluster in particular dissociates the CO2 molecule adsorbed on the one of the caps of the icosahedron into CO and atomic oxygen. This activated configuration can act as a precursor to reactions leading to hydrocarbon fuels from CO2.
引用
收藏
页码：364 / +
页数：2
相关论文
共 50 条
  • [1] Investigations on molybdenum phosphide surfaces for CO2 adsorption and activation
    Gautam, Seema
    Goel, Neetu
    [J]. JOURNAL OF CO2 UTILIZATION, 2022, 65
  • [2] Screening of transition metal doped copper clusters for CO2 activation
    Szalay, Mate
    Buzsaki, Daniel
    Barabas, Julia
    Farago, Endre
    Janssens, Ewald
    Nyulaszi, Laszlo
    Holtzl, Tibor
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (38) : 21738 - 21747
  • [3] Controlling the Specific CO2 Adsorption on Electrochemically Formed Metallic Copper Surfaces
    Grimaud, Alexis
    Yin, Wei
    Lepoivre, Florent
    Tarascon, Jean-Marie
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2018, 165 (03) : H163 - H169
  • [4] CO2 and H2 Activation on Zinc-Doped Copper Clusters
    Zamora, Barbara
    Nyulaszi, Laszlo
    Holtzl, Tibor
    [J]. CHEMPHYSCHEM, 2024, 25 (01)
  • [5] Photoinduced activation of CO2 on TiO2 surfaces: Quantum chemical modeling of CO2 adsorption on oxygen vacancies
    Indrakanti, Venkata Pradeep
    Kubicki, James D.
    Schobert, Harold H.
    [J]. FUEL PROCESSING TECHNOLOGY, 2011, 92 (04) : 805 - 811
  • [6] CO2 adsorption on polar surfaces of ZnO
    Sergio A. S. Farias
    E. Longo
    R. Gargano
    João B. L. Martins
    [J]. Journal of Molecular Modeling, 2013, 19 : 2069 - 2078
  • [7] CO2 activation by copper oxide clusters: size, composition, and charge state dependence
    Mikolaj, Pavol
    Yusti, Barbara Zamora
    Nyulaszi, Laszlo
    Bakker, Joost M.
    Holtzl, Tibor
    Lang, Sandra M.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 26 (36) : 24126 - 24134
  • [8] CO2 adsorption on polar surfaces of ZnO
    Farias, Sergio A. S.
    Longo, E.
    Gargano, R.
    Martins, Joao B. L.
    [J]. JOURNAL OF MOLECULAR MODELING, 2013, 19 (05) : 2069 - 2078
  • [9] Activation of CO2 by supported Cu clusters
    Iyemperumal, Satish Kumar
    Deskins, N. Aaron
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (42) : 28788 - 28807
  • [10] Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces
    Wang, GC
    Ling, J
    Morikawa, Y
    Nakamura, J
    Cai, ZS
    Pan, YM
    Zhao, XZ
    [J]. SURFACE SCIENCE, 2004, 570 (03) : 205 - 217
12345