Open AccessAB INITIO STUDIES OF COKE FORMATION ON NI CATALYSTS DURING METHANE REFORMING
Author(s) -
David S. Sholl
Publication year - 2003
Language(s) - English
Resource type - Reports
DOI - 10.2172/825550
Subject(s) - disproportionation , catalysis , ab initio , methane , coke , carbon fibers , chemistry , ab initio quantum chemistry methods , density functional theory , elementary reaction , chemical engineering , materials science , inorganic chemistry , computational chemistry , organic chemistry , molecule , physics , kinetics , composite material , composite number , engineering , quantum mechanics
The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts