415 Computational Catalysis I: Fundamentals


Description:
This session focuses on the use of computational methods such as quantum chemistry, Monte Carlo methods, molecular dynamics and microkinetic modeling in catalysis applications for the production of energy, including the thermochemical and electrochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)


Chair:
Jean-Sabin McEwen
Assistant Professor
Washington State University
The Gene and Linda Voiland School of Chemical Engineering and Bioengineering
Pullman, WA
99164
Email: js.mcewen@wsu.edu

Co-Chair:
Michail Stamatakis
Lecturer
University College London
Chemical Engineering
150 Academy Street
London
19716
Email: m.stamatakis@ucl.ac.uk


Papers:
415a
The Surprising Accuracy of Dispersion-Corrected Ggas in the Prediction of Dissociation Barriers on Transition Metal Surfaces
Shaama Mallikarjun Sharada, Stanford University; Thomas Bligaard, SLAC National Accelerator Laboratory; Alan C. Luntz, IBM Almaden; Geert-Jan Kroes, Leiden University; Jens Nørskov, Stanford University and SLAC National Laboratory
415b
Adsorbate Vibrations on Transition Metal Surfaces: Applications and Theory
Joshua Lansford, University of Delaware; Dionisios G. Vlachos, University of Delaware
415c
Genetic Algorithm Enhanced By Atomistic Neural Network: Pt Clusters at the H2 Atmosphere as an Example
Geng Sun, University of California, Los Angeles; Phillippe Sautet, University of California Los Angeles
415d
Prediction of Chemisorption Energies By Gaussian Processes
Martin H. Hansen, SLAC National Accelerator Laboratory; Paul C. Jennings, SLAC National Accelerator Laboratory; Thomas Bligaard, SLAC National Accelerator Laboratory
415e
New Computational Tools for High-Throughput Discovery in Transition Metal Catalysis
Terry Z. H. Gani, Massachusetts Institute of Technology; Jon Paul Janet, MIT; Heather J. Kulik, Massachusetts Institute of Technology
415f
More Accurate Depiction of Adsorption Energy on Transition Metals Using Work Function As One Additional Descriptor
Xiaochen Shen, University of Akron; Yanbo Pan, University of Akron; Bin Liu, Kansas State University; Jinlong Yang, University of Science and Technology of China; Jie Zeng, University of Science and Technology of China; Zhenmeng Peng, University of Akron
415g
Molecular Simulation Study of How the Structure of Liquid Water Affects the Free Energies of Adsorption and Reaction in Aqueous Phase Heterogeneous Catalysis
Xiaohong Zhang, Clemson University; Rachel Getman, Clemson University
Abstract Submissions Closed
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