TY - JOUR
T1 - The interaction of NOx on Ni(111) surface investigated with quantum-chemical calculations
AU - Wu, Shiuan Yau
AU - Ho, Jia Jen
PY - 2010
Y1 - 2010
N2 - We applied periodic density-functional theory to investigate the interaction of NOx on Ni(111) surface for small and large coverages. For a small coverage, adsorbed species, such as NO, N2O and NO2, tend to dissociate to form atomic N and atomic O on the surface, but a large barrier, 2.34 eV, hinders the recombination of adsorbed N to form N2. At a large coverage, the recombination of N and NO to form N2O is favorable; this species might either desorb or break the N-O bond to form N2. Our calculated results agree satisfactorily with experimental observations. The formation of N2via paths that vary with coverage is analyzed and discussed.
AB - We applied periodic density-functional theory to investigate the interaction of NOx on Ni(111) surface for small and large coverages. For a small coverage, adsorbed species, such as NO, N2O and NO2, tend to dissociate to form atomic N and atomic O on the surface, but a large barrier, 2.34 eV, hinders the recombination of adsorbed N to form N2. At a large coverage, the recombination of N and NO to form N2O is favorable; this species might either desorb or break the N-O bond to form N2. Our calculated results agree satisfactorily with experimental observations. The formation of N2via paths that vary with coverage is analyzed and discussed.
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U2 - 10.1039/c004291a
DO - 10.1039/c004291a
M3 - Article
AN - SCOPUS:77958088617
SN - 1463-9076
VL - 12
SP - 13707
EP - 13714
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 41
ER -