A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules

Long Lin, Longbin Yan, Chaozheng He, Linwei Yao, Kun Xie, Ruixin Chen, Linghao Zhu, Jingtao Huang, Jingwen Sun, Junwu Zhu, Zhanying Zhang

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


The adsorption and activation of gas molecules are investigated substantially in solid-gas heterogeneous catalysis. Here we investigated the interaction between gas molecules and unique two-dimensional monolayer Au (111) structure using density functional theory. It is found that CO2, H2O, N2 and CH4 molecules are weakly adsorbed on the surface with the adsorption energies between −0.150 and −0.250 eV due to van der Waals interaction. While CO, NO, NO2, and NH3 molecules are adsorbed more stably with the adsorption energies between −0.300 and −0.470 eV. Especially, the bond length of CO is stretched by 0.038 Å and the bond angle of NO2 is obviously enlarged by 10.460°. The activation originates from the rearrangement of molecule orbitals and the orbitals hybridization between the partial orbitals of gas molecules and Au-5d orbitals. The fundamental analyses of adsorption mechanism and electronic properties may provide guidance for the applications of two-dimensional monolayer metal catalysis. PACSnumbers 73.22.-f, 73.61.-r

Original languageEnglish
Pages (from-to)11711-11720
Number of pages10
JournalInternational Journal of Hydrogen Energy
Issue number21
StatePublished - 23 Mar 2021
Externally publishedYes


  • Adsorption
  • Electronic structure
  • First-principles
  • Molecules activation
  • Monolayer Au (111)

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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