Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)-Reference-Cited by-同舟云学术

Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)

Published:2017 Issue:22 Volume:7 Page:5267-5283
ISSN:2044-4753
Container-title:Catalysis Science & Technology
language:en
Short-container-title:Catal. Sci. Technol.

Author:

Sabbe Maarten K.¹²³⁴^ORCID,Canduela-Rodriguez Gonzalo¹²³⁴⁵,Joly Jean-François⁵⁶⁷,Reyniers Marie-Françoise¹²³⁴^ORCID,Marin Guy B.¹²³⁴

Affiliation:

1. Laboratory for Chemical Technology

2. Universiteit Gent

3. 9052 Gent

4. Belgium

5. IFP Energies nouvelles

6. BP 3 - 69360 Solaize

7. France

Abstract

Coverage-dependent calculations are required for an accurate DFT-based prediction of the activity and a correct mechanistic understanding of catalytic hydrogenation.

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CY/C7CY00962C

Reference93 articles.

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2. First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

3. A Generalized Approach for Predicting Coverage-Dependent Reaction Parameters of Complex Surface Reactions: Application to H2 Oxidation over Platinum

4. Catalytic reaction energetics by single crystal adsorption calorimetry: hydrocarbons on Pt(111)

5. Calorimetric Measurement of the Heat of Adsorption of Benzene on Pt(111)

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