+Advanced Search
Study on Adsorption Behavior of CO2 on the δ-Pu(100) Sur-face Based on First-principles
Author:
Affiliation:

1.Graduate School, Xi'an Institute of High-Tech, Xi'an 710025; China;2.School of Nuclear Engineering, Xi'an Institute of High-Tech, Xi'an 710025; China

Clc Number:

Fund Project:

  • Article
  • |
  • Figures
  • |
  • Metrics
  • |
  • Reference
  • |
  • Related
  • |
  • Cited by
  • |
  • Materials
  • |
  • Comments
    Abstract:

    A first-principles calculation was applied to study the adsorption behavior of CO2 on δ-Pu(100) surface using a slab model within the framework of density functional theory. Results demonstrate that CO2 molecules are adsorbed on δ-Pu(100) surface at C-terminated bent state by multi-bond binding of C-Pu and O-Pu. The adsorption type belongs to strong chemical adsorption and the most stable adsorption configuration is H1-C4O4 with the adsorption energy of -6.430 eV. The adsorption stability order is hollow site>bridge site>top site. CO2 molecule mainly interacts with Pu surface atoms, while the interaction with other three Pu atoms is weak. The transfer of more electrons to the CO2 u orbital is beneficial to the bending and activation of C-O bonds. Moreover, the chemical bonding between Pu atoms and CO2 molecule is mainly ionic state and the reaction mechanism is that the C 2s, C 2p, O 2s and O 2p orbitals of CO2 molecule hybrid with Pu 6p, Pu 6d and Pu 5f orbitals, resulting in a new bond structure. The work function of the H1-C4O4 site changes the least, indicating that other electrons readily escape from the metal surface and the required energy is the smallest.

    Reference
    Related
    Cited by
Get Citation

[Qi Chunbao, Wang Tao, Wang Jintao, Tao Sihao, Qin Ming'ao. Study on Adsorption Behavior of CO2 on the δ-Pu(100) Sur-face Based on First-principles[J]. Rare Metal Materials and Engineering,2021,50(8):2728~2737.]
DOI:10.12442/j. issn.1002-185X.20200477

Copy
Article Metrics
  • Abstract:
  • PDF:
  • HTML:
  • Cited by:
History
  • Received:July 04,2020
  • Revised:August 25,2020
  • Adopted:August 28,2020
  • Online: September 07,2021
  • Published: August 31,2021