Energy conversion : heterogeneous catalysis

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureHoofdstukAcademic

2 Citaten (Scopus)


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.
Originele taal-2Engels
TitelComputational approaches to energy materials
RedacteurenA. Walsh, A.A. Sokol, C.R.A. Catlow
Aantal pagina's318
ISBN van geprinte versie978-1-119-95093-6
StatusGepubliceerd - 2013


Citeer dit

Santen, van, R. A., Pidko, E. A., & Hensen, E. J. M. (2013). Energy conversion : heterogeneous catalysis. In A. Walsh, A. A. Sokol, & C. R. A. Catlow (editors), Computational approaches to energy materials (blz. 187-229). Wiley.