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The Function of an Impurity Contained in the Support of Catalysts
Author(s) -
Xu G. D.,
Wei S. Y.,
Zhang T.
Publication year - 1992
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221710208
Subject(s) - impurity , chemisorption , catalysis , anderson impurity model , plane (geometry) , materials science , component (thermodynamics) , function (biology) , chemistry , condensed matter physics , atomic physics , chemical physics , thermodynamics , physics , mathematics , geometry , evolutionary biology , biochemistry , organic chemistry , biology
The function of a substitutional impurity in the support of catalysts is investigated by using the Green's function method and complex‐energy‐plane integration technique. The tight‐binding approximation is employed to model the H‐Ni/ZnO(contaminated) system, which is considered as an example. The Anderson‐Newns theory is used to compute the chemisorption energy and adatom charge transfer. It is found that (1) the impurities with the different effective levels, Δε, have different effects on the chemisorption process, (2) the effect of the impurity to be closest to the surface of the support is most significant, (3) the influences of an impurity in the support on the chemisorption are of secondary importance compared with those of an impurity in the active component of catalysts.