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The theoretical approach to surface chemistry and heterogeneous catalysis
Author(s) -
Simonetta Massimo
Publication year - 1986
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.560290545
Subject(s) - chemistry , catalysis , computational chemistry , ab initio , heterogeneous catalysis , ab initio quantum chemistry methods , chemical physics , adsorption , molecule , transition metal , mechanism (biology) , reaction mechanism , nanotechnology , organic chemistry , materials science , physics , quantum mechanics
Transition metals are the most interesting items among heavy atoms due to their extensive use in catalysis. Present understanding of heterogeneous catalytic reactions is still very poor, and new experimental and theoretical techniques have been developed in recent years with the aim of elucidating the mechanism of adsorption and reaction of simple molecules over metal surfaces or clusters. Empirical, semiempirical, and ab initio methods of calculations are briefly reviewed: results and perspectives are presented.