Topics in Catalysis

, Volume 55, Issue 5–6, pp 227–228 | Cite as

Preface: Trends in Computational Catalysis

  • John Kitchin

Computation has continued to grow in significance in the field of catalysis. One routinely sees a wide range of relevant properties computed ranging from adsorption energies and reaction barriers, to full reaction mechanisms, trends across series of catalysts, as well as in developing models of what surfaces might look like under reaction conditions. Computations are performed using density functional theory (DFT), molecular dynamics, kinetic Monte Carlo, and microkinetic models among other approaches. This growth has been spurred by continued development of faster computer hardware, the ready availability of high quality software, and the development of new algorithms and methodologies. In this special issue, we present several current trends in computational catalysis, broadly organized in the areas of (1) adsorption and molecular interactions, (2) kinetics and mechanistic studies, and (3) new methodologies.

Complex adsorbates and surfaces are increasingly examined using...


Density Functional Theory Density Functional Theory Calculation Thermochemical Property Iron Carbide Sulfur Poisoning 
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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  1. 1.Department of Chemical EngineeringCarnegie Mellon UniversityPittsburghUSA

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