Effect of Composition and Local Environment on CO2Adsorption on Nickel and Magnesium Oxide Solid Solutions

Anyang Peng, Andrew S. Rosen, Randall Q. Snurr*, Harold H. Kung*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


CO2 adsorption energies on the (100) surfaces of a nickel oxide doped with Mg, magnesium oxide doped with Ni, and their 50:50 solid solution were calculated using density functional theory. The composition and atomic arrangement of the adsorption site were varied to understand how the local environment affects CO2 adsorption and the basicity of the surfaces at the atomic level. The dispersive and electronic contributions to the adsorption energies were quantified, and the results indicate that the variation of the adsorption energy with adsorption site configuration and metal composition is dominated by electronic interactions. Interestingly, for magnesium oxide doped with nickel, a single substitution can create stronger CO2 binding sites, which implies stronger basic sites, even though nickel oxide is less basic than magnesium oxide. The effect of double substitution at the binding site can be reasonably approximated by summing the effects of single substitutions. This work provides guidance for the preparation of metal oxides with tailored Lewis basicity.

Original languageEnglish (US)
Pages (from-to)19705-19714
Number of pages10
JournalJournal of Physical Chemistry C
Issue number46
StatePublished - Nov 24 2022

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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