Density Functional Theory Study of Pyrrole Adsorption on Mo(110)

Abdallah, Wael; Nelson, Alan E.

doi:10.1021/jp050565n

Cited by 13 publications

(7 citation statements)

References 31 publications

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“…For the non-basic pyrrole molecule, Abdallah & Nelson (2005) report a clear preference for flat-lying geometries on Mo{110}, centred approximately over the hollow site, with binding energies in the vicinity of 1.30 eV (varying with azimuthal orientation). The molecule displays a marked outward deflection of the C−H and N−H bonds, reminiscent of benzene on transition metal surfaces.…”

Section: (A) Pyridine and Pyrrolementioning

confidence: 98%

Aromatic adsorption on metals via first-principles density functional theory

2009

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We review first-principles calculations relevant to the adsorption of aromatic molecules on metal surfaces. Benzene has been intensively studied on a variety of substrates, providing an opportunity to comment upon trends from one metal to another. Meanwhile, calculations elucidating the adsorption of polycyclic aromatic molecules are more sparse, but nevertheless yield important insights into the role of non-covalent interactions. Heterocyclic and substituted aromatic compounds introduce the complicating possibility of electronic and steric effects, whose relative importance can thus far only be gauged on a case-by-case basis. Finally, the coadsorption and/or reaction of aromatic molecules is discussed, highlighting an area where the predictive power of theory is likely to prove decisive in the future.

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Section: (A) Pyridine and Pyrrolementioning

confidence: 98%

Aromatic adsorption on metals via first-principles density functional theory

2009

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“…Pyrrole adsorption modes on Mo(110) have been elaborated with DFT calculations. 28 Mechanisms of pyrrole hydrogenation on NiMoS, a catalyst involved in a hydrotreating process whereby sulfur and nitrogen are removed from petroleum fractions, were explored computationally. 29 Unfortunately, a fundamental mechanistic understanding of the hydrogenation of pyrrole on surfaces of commonly used transition-metal catalysts is still lacking.…”

Section: Introductionmentioning

confidence: 99%

Mechanisms of Pyrrole Hydrogenation on Ru(0001) and Hydrogen Molybdenum Bronze Surfaces

Huang

Cheng

2015

J. Phys. Chem. C

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Hydrogenation of pyrrole and its derivatives is of fundamental importance in chemical and pharmaceutical processes for which a mechanistic understanding is still lacking. The objective of the present study is to unveil the energetic profiles of pyrrole hydrogenation on Ru(0001) along the prescribed routes by periodic density functional theory (DFT) calculations. It was found that the activation energy of the rate-limiting step of the hydrogenation process is 1.05 eV. The calculated desorption energy of the hydrogenated product is 1.24 eV. We also found hydrogen molybdenum bronze (H x MoO3) to be an efficient catalyst material for pyrrole hydrogenation via detailed mechanistic investigations. H x MoO3 is expected to outperform ruthenium owning to the lower hydrogenation barrier and more facile desorption of the product. We rationalize the more favorable energetics of pyrrole/H x MoO3 by the lower adsorption energy of pyrrole and the protonic nature of H in H x MoO3. The chemistry revealed in this work provides meaningful insight into the design of low-cost hydrogenation catalysts.

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“…If the residual forces on the TS approximant fall below some user-specified tolerance, the calculation is considered to have converged. The LST/QST algorithm, based on the original inception by Halgren and Lipscomb [155] and modified by Govind et al [154] has been successfully applied using implementations in the Castep code [156][157][158][159] and the DMol software package [160][161][162][163][164][165][166][167][168][169][170][171]. The LST and QST approaches discussed here are implemented in the onetep code and have been used throughout this dissertation to calculate activation energies.…”

Section: Linear and Quadratic Synchronous Transit Methodsmentioning

confidence: 99%

Large-Scale Quantum-Mechanical Enzymology

Lever

2015

Springer Theses

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The series "Springer Theses" brings together a selection of the very best Ph.D. theses from around the world and across the physical sciences. Nominated and endorsed by two recognized specialists, each published volume has been selected for its scientific excellence and the high impact of its contents for the pertinent field of research. For greater accessibility to non-specialists, the published versions include an extended introduction, as well as a foreword by the student's supervisor explaining the special relevance of the work for the field. As a whole, the series will provide a valuable resource both for newcomers to the research fields described, and for other scientists seeking detailed background information on special questions. Finally, it provides an accredited documentation of the valuable contributions made by today's younger generation of scientists.Theses are accepted into the series by invited nomination only and must fulfill all of the following criteria • They must be written in good English.• The topic should fall within the confines of Chemistry, Physics, Earth Sciences, Engineering and related interdisciplinary fields such as Materials, Nanoscience, Chemical Engineering, Complex Systems and Biophysics.

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Density Functional Theory Study of Pyrrole Adsorption on Mo(110)

Cited by 13 publications

References 31 publications

Aromatic adsorption on metals via first-principles density functional theory

Aromatic adsorption on metals via first-principles density functional theory

Mechanisms of Pyrrole Hydrogenation on Ru(0001) and Hydrogen Molybdenum Bronze Surfaces

Large-Scale Quantum-Mechanical Enzymology

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