First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
Author:
Publisher
Royal Society of Chemistry (RSC)
Subject
Catalysis
Link
http://pubs.rsc.org/en/content/articlepdf/2012/CY/C2CY20261A
Reference133 articles.
1. The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics
2. Ammonia Synthesis from First-Principles Calculations
3. Ab Initio Reaction Path Analysis of Benzene Hydrogenation to Cyclohexane on Pt(111)
4. An Unexpected Pathway for the Catalytic Oxidation of Methylidyne on Rh{111} as a Route to Syngas
5. On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
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