Automatic mechanism generation involving kinetics of surface reactions with bidentate adsorbates
Literature Information
Bjarne Kreitz, Katrín Blöndal, Kirk Badger, Richard H. West, C. Franklin Goldsmith
The open-source Reaction Mechanism Generator (RMG) has been enhanced with new features to handle multidentate adsorbates. New reaction families have been added based upon ab initio data from 26 reactions involving CxOyHz bidentate adsorbates with two heavy atoms on Pt(111). Additionally, the estimation routines for thermophysical properties were improved and extended towards bidentate species. Non-oxidative dehydrogenation of ethane over Pt(111) is used as a case study to demonstrate the effectiveness of these new features. RMG not only discovered the pathways from prior literature but also uncovered new elementary steps involving abstraction reactions. Various mono- and bimetallic catalysts for this process were screened using linear scaling relations within RMG, where a unique mechanism is generated for each catalyst. These results are consistent with prior literature trends, but they add additional insight into the rate-determining steps across the periodic table. With these additions, RMG can now explore more intricate reaction mechanisms of heterogeneously catalyzed processes for the conversion of larger molecules, which will be particularly important in fuel synthesis.
Recommended Journals

Journal of the Indian Institute of Science

Heteroatom Chemistry

Topics in Catalysis

Biocatalysis and Biotransformation

Colloid Journal

Herald of the Russian Academy of Sciences

Critical Reviews in Solid State and Materials Sciences

Chinese Journal of Chemistry

Journal of Asian Natural Products Research

Polycyclic Aromatic Compounds
Related Literature
Towards large amounts of Janusnanoparticles through a protection–deprotection route
Stéphane Reculusa, Franck Pereira, Marie-Hélène Delville, Christophe Mingotaud, Etienne Duguet, Elodie Bourgeat-Lami, Serge Ravaine
DOI: 10.1039/B507486J
Unusual variations in the incidence of Z′ > 1 in oxo-anion structures
Kirsty M. Anderson, Andres E. Goeta, Kirsty S. B. Hancock, Jonathan W. Steed
DOI: 10.1039/B602492K
ortho-Hydroxylation of benzoic acids with hydrogen peroxide at a non-heme iron center
Sonia Taktak, Margaret Flook, Bruce M. Foxman, Lawrence Que, Jr., Elena V. Rybak-Akimova
DOI: 10.1039/B508004E
Regiochemical control of the catalytic asymmetric hydroboration of 1,2-diarylalkenes
Antonia Black, John M. Brown, Christophe Pichon
DOI: 10.1039/B508292G
Fluorescence based strategies for genetic analysis
Rohan T. Ranasinghe, Tom Brown
DOI: 10.1039/B509522K
Intramolecular alkene hydroaminations catalyzed by a bis(thiophosphinic amidate) Zr(iv) complex
Hyunseok Kim, Phil Ho Lee, Tom Livinghouse
DOI: 10.1039/B505738H
Easy access to the family of thiazole N-oxides using HOF·CH3CN
Elizabeta Amir, Shlomo Rozen
DOI: 10.1039/B602594C
DNA microarraying on compact disc surfaces. Application to the analysis of single nucleotide polymorphisms in Plum pox virus
Sergi Morais, Raquel Marco-Molés, Rosa Puchades, Ángel Maquieira
DOI: 10.1039/B600049E
Carbohydrate triazoles and isoxazoles as inhibitors of galectins-1 and -3
Denis Giguère, Ramesh Patnam, Marc-André Bellefleur, Christian St-Pierre, Sachiko Sato, René Roy
DOI: 10.1039/B517529A
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...



![(1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure (1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure](https://static.chemtradehub.com/structs/761/761423-87-4-dbeb.webp)

