The design and optimization of heterogeneous catalysts using computational methods

Published version
Repository DOI

Change log
Abstract

jats:pComputational design of catalytic materials is a high dimensional structure optimization problem that is limited by the bottleneck of expensive quantum computation tools. An illustration of interaction of different factors involved in the design and optimization of a catalyst.</jats:p>

Description
Keywords
4004 Chemical Engineering, 40 Engineering
Journal Title
Catalysis Science and Technology
Conference Name
Journal ISSN
2044-4753
2044-4761
Volume Title
Publisher
Royal Society of Chemistry (RSC)
Sponsorship
Engineering and Physical Sciences Research Council (EP/S024220/1)