The design and optimization of heterogeneous catalysts using computational methods
Shambhawi Shambhawi, Ojus Mohan, Tej S. Choksi, Alexei A. Lapkin
Abstract
Computational 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.
Topics & Concepts
BottleneckCatalysisComputationComputer scienceMathematical optimizationBiochemical engineeringChemistryEngineeringAlgorithmMathematicsOrganic chemistryEmbedded systemMachine Learning in Materials ScienceElectrocatalysts for Energy ConversionCatalysis and Oxidation Reactions