Building large microkinetic models with first-principles׳ accuracy at reduced computational cost-Reference-Cited by-同舟云学术

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Building large microkinetic models with first-principles׳ accuracy at reduced computational cost

Published:2015-01 Issue: Volume:121 Page:190-199
ISSN:0009-2509
Container-title:Chemical Engineering Science
language:en
Short-container-title:Chemical Engineering Science

Author:

Sutton Jonathan E.,Vlachos Dionisios G.

Funder

Catalysis Center for Energy Innovation, an Energy Frontier Research Center

U.S. Department of Energy

Publisher

Elsevier BV

Subject

Applied Mathematics,Industrial and Manufacturing Engineering,General Chemical Engineering,General Chemistry

Reference37 articles.

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2. DFT studies for cleavage of C–C and C–O bonds in surface species derived from ethanol on Pt(111);Alcala;J. Catal.,2003

3. Additivity rules for the estimation of molecular properties – thermodynamic properties;Benson;J. Chem. Phys.,1958

4. Additivity rules for estimation of thermochemical properties;Benson;Chem. Rev.,1969

5. Computational investigation of thermochemistry and kinetics of steam methane reforming on Ni(111) under realistic conditions;Blaylock;J. Phys. Chem. C,2009

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