Speaker: Prof. Sharani Roy
Associate Professor
Department of Chemistry
The University of Tennessee, Knoxville, USA
Title: “Bridging the pressure gap in theoretical models of
gas-solid adsorption”.
Day and Date: Friday, January 12, 2024
Time: 16.00 Hrs.
Venue: Room no. 350, Chemistry Department
Second floor, Annex
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Hosted by Prof. Rajarshi Chakrabarti
Abstract Akin to the pressure gap between laboratory surface-science
experiments performed under ultrahigh vacuum and industrial surface
chemistry conducted under high gas pressures, theoretical models of
gas-surface interactions are often developed for low gas concentrations
yet applied to surface phenomena that occur under high gas
concentrations.The primary reason for this discrepancy is the steep cost
of computing chemical properties at high surface concentrations (or
coverages) of the gas using electronic structure methods. To address this
challenge and to study the percolation of gases just beneath the surface,
i.e., into the subsurface, at high coverages, we have developed
lattice-gas adsorption models that include surface as well as subsurface
sites in a crystalline solid and are fully parameterized using density
functional theory (DFT). We have applied the models to study the
adsorption of atomic oxygen on the Ag(111) surface, first as functions of
coverage and temperature using canonical Monte Carlo simulations, and next
as functions of pressure and temperature using grand-canonical Monte Carlo
simulations. The simulations show the conditions under which subsurface
adsorption occurs and provide insight into how subsurface adsorbates might
participate in catalytic partial oxidation on silver surfaces. Overall,
the lattice-gas adsorption model offers a simple and insightful
theoretical framework to explore the competition between surface and
subsurface adsorption in gas-surface systems.