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Dynamic monte carlo simulations of NO decomposition on Pt(100): Temperature‐programmed desorption spectra
Author(s) -
ÁlvarezFalcón Leny,
Vicente Luis
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23056
Subject(s) - desorption , dissociation (chemistry) , chemistry , monte carlo method , adsorption , thermal desorption spectroscopy , atmospheric temperature range , limiting , spectral line , molecule , surface diffusion , diffusion , molecular dynamics , analytical chemistry (journal) , thermodynamics , computational chemistry , physics , chromatography , organic chemistry , mechanical engineering , statistics , mathematics , astronomy , engineering
The decomposition of absorbed NO on a Pt(100) surface is studied by using a dynamic Monte Carlo method on a square lattice at low pressure conditions. The N 2 temperature‐programmed desorption spectra were simulated considering the presence or absence of lateral interactions. Moreover, the effect on NO dissociation rate, the limiting step in the whole reaction, is inhibited by coadsorbed NO, N, and O molecules. The dissociation rate for NO and N 2 desorption are enhanced by the presence of adsorbed atoms as nearest neighbors. In these simulations, values of experimental parameters, such as adsorption, desorption, and diffusion of the reactants, are included. The phenomenon is studied varying the temperature in the range of 300–550 K. Our simulations are positively compared with experimental spectra and calculated mean field models. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112:1803–1809, 2012