%0 Journal Article
%A Sharma, H. N.
%A Sharma, V.
%A Hamzehlouyan, T.
%A Epling, W.
%A Mhadeshwar, A. B.
%A Ramprasad, R.
%D 2014
%T SOx Oxidation Kinetics on Pt(111) and Pd(111):
First-Principles Computations Meet Microkinetic Modeling
%U https://acs.figshare.com/articles/journal_contribution/SO_sub_i_x_i_sub_Oxidation_Kinetics_on_Pt_111_and_Pd_111_First_Principles_Computations_Meet_Microkinetic_Modeling/2309734
%R 10.1021/jp501538v.s001
%2 https://ndownloader.figshare.com/files/3947362
%K Pt
%K 2 conversion
%K Pd
%K Microkinetic ModelingThis work
%K SOx species
%K microkinetic modeling
%K DFT
%K oxidation behaviors
%K SOx Oxidation Kinetics
%K Selected quantities
%K microkinetic model
%K metal surfaces
%X This work examines the complex nature
of SOx (x = 0–4)
interaction and oxidation on Pt(111) and Pd(111) surfaces using density
functional theory (DFT) calculations coupled with microkinetic modeling.
Thermodynamic and kinetic analyses suggest similar adsorption and
oxidation behaviors for SOx species on
both metal surfaces, although the observed greater tendency of Pd
to undergo sulfating is borne out by the present results. Selected
quantities computed using DFT, when used in a previously developed
microkinetic model, are shown to predict SO2 conversion
as a function of temperature in excellent agreement with available
experimental data.
%I ACS Publications