Simulating the complexity in catalysis

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Catalysis involves the delicate balance of both breaking and bond making reactions that is controlled by the intrinsic nature of the metal-adsorbate chemical bonds as well as the complex nature of the reaction environment that makes up the active site. Considerable advances in theory and simulation have been made over the past decade that have considerably advanced our ability to model the intrinsic chemical steps along within the complex nanoscale chemical environment. We describe how theory and simulation can be used to elucidate the complexity of the reaction environment and begin to exploit it towards the design of new materials. We focus on the catalytic decomposition and oxidation of NO.

Original languageEnglish (US)
Title of host publication233rd ACS National Meeting, Abstracts of Scientific Papers
StatePublished - Dec 28 2007
Event233rd ACS National Meeting - Chicago, IL, United States
Duration: Mar 25 2007Mar 29 2007

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727


Other233rd ACS National Meeting
Country/TerritoryUnited States
CityChicago, IL


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