Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface-Reference-Cited by-同舟云学术

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Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface

Published:2016-08-07 Issue:5 Volume:120 Page:055301
ISSN:0021-8979
Container-title:Journal of Applied Physics
language:en
Short-container-title:Journal of Applied Physics

Author:

Chakrabarty Aurab¹,Bouhali Othmane¹,Mousseau Normand²,Becquart Charlotte S.³,El-Mellouhi Fedwa⁴

Affiliation:

1. Texas A&M University at Qatar, P.O. Box 23874, Doha, Qatar

2. Département de Physique and RQMP, Université de Montréal, Case Postale 6128, Succursale Centre-ville, Montréal, Québec H3C 3J7, Canada

3. UMET, UMR CNRS 8207, ENSCL, Université Lille I, 59655 Villeneuve d'Ascq Cédex, France

4. Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825, Doha, Qatar

Funder

Qatar National Research Fund (QNRF)

Publisher

AIP Publishing

Subject

General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4959990

Reference50 articles.

1. First Principles Study of Steam Carbon Reaction on γ-Fe(111) Surface

2. Micromechanisms of metal dusting on Fe-base and Ni-base alloys

3. Recent advances in understanding metal dusting: A review

4. On the Mechanisms of Carbon Formation Reaction on Ni(111) Surface

5. Adsorption and dissociation of CO on Fe(110) from first principles

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1. Structural evolution of vacancy clusters in α -iron: A kinetic activation-relaxation technique study;Physical Review Materials;2023-09-11

2. Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation;Computational and Theoretical Chemistry;2023-01

3. Controlling surface chemistry of CO reactions on Fe surface by S blocking: A first-principles and microkinetic studies;Applied Surface Science;2022-01

4. Improving the DFT Computational Accuracy for CO Activation on Fe Surfaces by Bayesian Error Estimation Functional With Van der Waals Correlation;SSRN Electronic Journal;2022

5. Adsorption of CO, H2, H2O, and CO2 on Fe-, Co-, Ni-, Cu-, Pd-, and Pt-Doped Mo2C(101) Surfaces;The Journal of Physical Chemistry C;2021-05-19

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