This chapter illustrates recent advances in computational catalysis by highlighting recent theoretical insights into the mechanism of heterogeneous catalytic systems chosen for their interest to energy conversion processes or reduction of raw material use. The state-of-the-art computational methodologies allow a detailed investigation of highly sophisticated catalytic processes on atomistic models of the catalyst reaction centers that are structurally very close to postulated reality. The first part of the chapter highlights some of the concepts arising from the results obtained by means of computational catalysis, which are now the cornerstones of the physical chemical basis of heterogeneous catalysis. The second part of the chapter discusses chemical reactivity principles for some important heterogeneous catalytic systems.
|Title of host publication||Computational approaches to energy materials|
|Editors||A. Walsh, A.A. Sokol, C.R.A. Catlow|
|Number of pages||318|
|Publication status||Published - 2013|