Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results

Physical Chemistry Chemical Physics : PCCP
I M N GrootGeert-Jan Kroes

Abstract

We have studied hydrogen dissociation on a CO-precovered Ru(0001) surface, by means of six-dimensional (6D) quasi-classical and quantum dynamics. The 6D potential energy surface has been built by applying a modified Shepard interpolation method to a set of density functional theory (DFT) data, for a coverage of 1/3 monolayer CO. We compared our theoretical results to the experimental ones obtained by Ueta et al. [ChemPhysChem, 2008, 9, 2372]. In order to do so, we have simulated the supersonic molecular beam used in the experiments by taking into account the energy distribution and rovibrational states population in the molecular beam. We find that both the energy and rovibrational states distributions of the molecular beam influence the reactivity, with the largest effect being caused by the energy distribution. However, a significant discrepancy between theory and experiment persists. We argue that this discrepancy could be due to the RPBE functional used in the DFT calculations and/or the neglect of CO-motion in the calculations.

References

Jan 15, 1996·Physical Review Letters·D WetzigH Zacharias
Mar 3, 2005·The Journal of Chemical Physics·Jonathan K VincentEvert-Jan Baerends
Feb 17, 2006·Physical Chemistry Chemical Physics : PCCP·Marcello LuppiE J Baerends
Jan 1, 2008·The Journal of Chemical Physics·I M N GrootL B F Juurlink
Feb 9, 2008·Physical Chemistry Chemical Physics : PCCP·Matheus T de Groot, Marc T M Koper
Sep 30, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Hirokazu UetaAart W Kleyn

❮ Previous
Next ❯

Citations

Mar 27, 2012·The Journal of Chemical Physics·Hirokazu UetaMichael A Gleeson
Mar 25, 2011·The Journal of Chemical Physics·Jian-Cheng ChenGeert-Jan Kroes
Feb 2, 2011·Physical Chemistry Chemical Physics : PCCP·Terry J Frankcombe, Michael A Collins
Apr 14, 2011·Physical Chemistry Chemical Physics : PCCP·P NietoG J Kroes
Feb 2, 2012·Physical Chemistry Chemical Physics : PCCP·Jian-Cheng ChenGeert-Jan Kroes
Oct 6, 2012·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes
Jul 7, 2015·Physical Chemistry Chemical Physics : PCCP·Peng ZhaoHaijun Jiao
May 4, 2016·Physical Chemistry Chemical Physics : PCCP·M Wijzenbroek, G J Kroes
Aug 4, 2015·Chemical Society Reviews·Geert-Jan Kroes, Cristina Díaz
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
H UetaA W Kleyn
The Journal of Chemical Physics
I M N GrootL B F Juurlink
© 2021 Meta ULC. All rights reserved