Electronic structure methods applied to gas–carbon reactions
Source abstract
Abstract
A review is given on the fundamental studies of gas-carbon reactions using electronic structure methods in the last several decades. The three types of electronic structure methods including semi-empirical, ab initio and density functional theory, methods are briefly introduced first, followed by the studies on carbon reactions with hydrogen and oxygen-containing gases (non-catalysed and catalysed). The problems yet to solve and possible promising directions are discussed. (C) 2002 Elsevier Science Ltd. All rights reserved.
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Research context
OpenAlex topics: Advanced Chemical Physics Studies · Catalysis and Oxidation Reactions · Molecular Junctions and Nanostructures
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