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Decorating Crystallites with Atoms and Small Molecules: A First-Principles Investigation

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abstract
Adsorption of gaseous particles on solids offers a broad array of idiosyncratic functional properties such as those observed in scattering experiments. Nowadays, it is well-entrenched that physisorption acts as a precursor paving the way for chemisorption and subsequent catalytic processes. Adsorption of noble gases and small probe molecules onto crystalline surfaces epitomizes physisorption. Due to its intricate nature, a delineation of the physical adsorption phenomenon is necessitated. This has led to an immense number of studies centralized on the basis of adsorption. The physical adsorption onto semiconducting and insulating surfaces with rutile and rock-salt structures respectively, was investigated using van der Waals corrected-density functional theory. DFT-D3, DFT-TS, vdW-DF and its variants were employed to carry out the calculations. Surface energies and atomic displacements were computed for the (100) plane of MgO as well as the (110) facet of rutile TiO2 and rutile-type SiO2, GeO2 and ZnF2. Several examples of physisorption of gas particles on a number of the aforementioned surfaces were modeled using dispersion corrected-DFT. The obtained values were in excellent agreement with those found in the pertinent literature.
subject
Adsorption Energy
Binding Energy
Density Functional Theory
Dispersion-corrected DFT
Rutile
Surface Energy
contributor
ABBASPOUR TAMIJANI, ALI (author)
Salam, Akbar (committee chair)
Kondepudi, Dilip (committee member)
Lachgar, Abdessadek (committee member)
Welker, Mark E (committee member)
Holzwarth, Natalie (committee member)
date
2017-01-14T09:35:19Z (accessioned)
2019-01-13T09:30:12Z (available)
2016 (issued)
degree
Chemistry (discipline)
embargo
2019-01-13 (terms)
identifier
http://hdl.handle.net/10339/64176 (uri)
language
en (iso)
publisher
Wake Forest University
title
Decorating Crystallites with Atoms and Small Molecules: A First-Principles Investigation
type
Dissertation

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