The role of exchange-correlation functionals in the potential energy surface and dynamics of N(2) dissociation on W surfaces

The Journal of Chemical Physics
G A BocanA Salin

Abstract

We study the dissociative adsorption of N(2) on W(100) and W(110) by means of density functional theory and classical dynamics. Working with a full six-dimensional adiabatic potential energy surface (PES), we find that the theoretical results of the dynamical problem strongly depend on the choice of approximate exchange-correlation functional for the determination of the PES. We consider the Perdew-Wang-91 [Perdew et al., Phys. Rev. B 46, 6671 (1992)] and Perdew-Burke-Ernzerhof (RPBE) [Hammer et al., Phys. Rev. B 59, 7413 (1999)] functionals and carry out a systematic comparison between the dynamics determined by the respective PESs. Even though it has been shown in earlier works that the RPBE may provide better values for the chemisorption energies, our study brings evidence that it gives rise to a PES with excessive repulsion far from the surface.

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Nov 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 6, 2000·Science·Y HuangA M Wodtke
Mar 20, 2002·Accounts of Chemical Research·Geert-Jan KroesDrew A McCormack
Jul 23, 2004·The Journal of Chemical Physics·Arezoo Dianat, Axel Gross
Feb 1, 2005·Science·K HonkalaJ K Nørskov
Mar 3, 2005·The Journal of Chemical Physics·Jonathan K VincentEvert-Jan Baerends
Apr 12, 2006·Physical Review Letters·C DíazJ K Nørskov
Sep 27, 2006·The Journal of Chemical Physics·C DíazJ K Norskov
Oct 18, 2006·The Journal of Chemical Physics·M AlducinA Salin

❮ Previous
Next ❯

Citations

Jan 19, 2011·Physical Chemistry Chemical Physics : PCCP·K R GeethalakshmiM Alducin
Feb 2, 2012·Physical Chemistry Chemical Physics : PCCP·Jian-Cheng ChenGeert-Jan Kroes
Apr 25, 2012·Physical Chemistry Chemical Physics : PCCP·I GoikoetxeaJ I Juaristi
Oct 6, 2012·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes
Dec 17, 2008·The Journal of Chemical Physics·M AlducinR Díez Muiño
Jan 17, 2013·The Journal of Chemical Physics·E Quintas-SánchezJ Rubayo-Soneira
Aug 18, 2012·The Journal of Chemical Physics·E Quintas-SánchezJ-C Rayez
Mar 25, 2011·The Journal of Chemical Physics·Jian-Cheng ChenGeert-Jan Kroes
Jan 2, 2016·The Journal of Physical Chemistry Letters·Geert-Jan Kroes
Jul 24, 2015·The Journal of Chemical Physics·Vanessa J BukasKarsten Reuter
Mar 17, 2015·The Journal of Chemical Physics·Francesco NattinoGeert-Jan Kroes
Jul 7, 2015·Physical Chemistry Chemical Physics : PCCP·I GoikoetxeaJ I Juaristi
Jul 12, 2018·Physical Chemistry Chemical Physics : PCCP·Alejandro Peña-TorresCédric Crespos
Nov 16, 2011·Physical Chemistry Chemical Physics : PCCP·M RamosH F Busnengo
Nov 17, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A Allouche
Aug 4, 2015·Chemical Society Reviews·Geert-Jan Kroes, Cristina Díaz
May 6, 2009·The Journal of Physical Chemistry. a·Ester LivshitsRonnie Kosloff
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes
Oct 27, 2018·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Khosrow ShakouriGeert-Jan Kroes
May 18, 2017·Journal of Chemical Theory and Computation·Katharina Doblhoff-DierGeert-Jan Kroes

❮ Previous
Next ❯

Software Mentioned

Vienna ab initio simulation program ” ( VASP )
PW91
RPBE

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.