The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory

Paul Blowers, Bo Gyeong Kim

Research output: Contribution to journalArticle

14 Scopus citations


This research examines the importance of several computational choices in modeling mercury species adsorption on calcium oxide surfaces and is the second in a series of papers. The importance of surface relaxation was tested and it was found that adsorption energies changed for HgCl2, moving adsorption from being at the borderline of physisorption and chemisorption to being strongly chemisorbed. Results for Hg and HgCl were unaffected. A second computational choice, that of the cluster or periodic model size was tested in both the plane of the model (4∈×∈4 or 5∈×∈5 model sizes) and for the depth (two or three layers). It was found that the minimum cluster size for handling mercury adsorption was 5∈×∈5 and that only two layers of depth were needed. The energetic results show that rumpled CaO surfaces will only weakly physisorb elemental mercury, but could be used to capture HgCl2 from coal combustion flue gases, which is in agreement with limited experimental data.

Original languageEnglish (US)
Pages (from-to)505-514
Number of pages10
JournalJournal of Molecular Modeling
Issue number3
StatePublished - Mar 1 2011



  • Adsorption energy
  • DFT
  • Equilibrium constants
  • Mercury
  • Surface relaxation

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

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