A Combined Density Functional Theory and Monte Carlo Investigation of the Competitive Adsorption of Atomic Oxygen and Chlorine to the Ni (111) Surface

Adib J. Samin; Christopher D. Taylor

doi:10.1149/2.0031807jes

A Combined Density Functional Theory and Monte Carlo Investigation of the Competitive Adsorption of Atomic Oxygen and Chlorine to the Ni (111) Surface

Journal of The Electrochemical Society ◽

10.1149/2.0031807jes ◽

2018 ◽

Vol 165 (7) ◽

pp. C302-C309 ◽

Cited By ~ 6

Author(s):

Adib J. Samin ◽

Christopher D. Taylor

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Atomic Oxygen ◽

Competitive Adsorption ◽

Functional Theory ◽

Monte Carlo Investigation

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Hydrogen storage in BC 3 composite single-walled nanotube: a combined density functional theory and Monte Carlo investigation

Chinese Physics B ◽

10.1088/1674-1056/19/3/036103 ◽

2010 ◽

Vol 19 (3) ◽

pp. 036103 ◽

Cited By ~ 7

Author(s):

Liu Xiu-Ying ◽

Wang Chao-Yang ◽

Tang Yong-Jian ◽

Sun Wei-Guo ◽

Wu Wei-Dong

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Hydrogen Storage ◽

Density Functional ◽

Functional Theory ◽

Monte Carlo Investigation

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Competitive Adsorption of Methanol–Acetone on Surface Functionalization (−COOH, −OH, −NH2, and −SO3H): Grand Canonical Monte Carlo and Density Functional Theory Simulations

ACS Applied Materials & Interfaces ◽

10.1021/acsami.9b10804 ◽

2019 ◽

Vol 11 (37) ◽

pp. 34241-34250 ◽

Cited By ~ 7

Author(s):

Yang Guo ◽

Zheng Zeng ◽

Liqing Li ◽

Changqing Su ◽

Ruofei Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Surface Functionalization ◽

Density Functional ◽

Competitive Adsorption ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes

Electrochimica Acta ◽

10.1016/j.electacta.2021.139272 ◽

2021 ◽

Vol 397 ◽

pp. 139272

Author(s):

K. Hankins ◽

E.P. Kamphaus ◽

P.B. Balbuena

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Surface Morphology ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Functional Theory ◽

Monte Carlo Investigation

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Investigations on some coumarin based corrosion inhibitors for mild steel in aqueous acidic medium: Electrochemical, surface morphological, density functional theory and Monte Carlo simulation approach

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115531 ◽

2021 ◽

Vol 329 ◽

pp. 115531

Author(s):

Dakeshwar Kumar Verma ◽

Savaş Kaya ◽

Elhachmia Ech-chihbi ◽

Fadoua El-Hajjaji ◽

Mayur Mausoom Phukan ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Mild Steel ◽

Acidic Medium ◽

Density Functional ◽

Corrosion Inhibitors ◽

Simulation Approach ◽

Functional Theory ◽

Aqueous Acidic Medium

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Structure and capacitance of an electric double layer of an asymmetric valency dimer electrolyte: A comparison of the density functional theory with Monte Carlo simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.08.051 ◽

2017 ◽

Vol 228 ◽

pp. 236-242 ◽

Cited By ~ 9

Author(s):

Douglas Henderson ◽

Whasington Silvestre-Alcantara ◽

Monika Kaja ◽

Stanisław Lamperski ◽

Jianzhong Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Double Layer ◽

Electric Double Layer ◽

Density Functional ◽

Functional Theory ◽

The Density Functional Theory

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Density functional theory and Monte Carlo study of electronic, magnetic and magnetocaloric properties of iron cobalt nitrides

Journal of Crystal Growth ◽

10.1016/j.jcrysgro.2021.126497 ◽

2021 ◽

pp. 126497

Author(s):

M. Bessimou ◽

R. Masrour ◽

A. Jabar ◽

G. Kadim ◽

E.K. Hlil

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory ◽

Iron Cobalt ◽

Magnetocaloric Properties

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Microstructure of Flow-Driven Suspension of Hardspheres in Cylindrical Confinement: A Dynamical Density Functional Theory and Monte Carlo Study

Langmuir ◽

10.1021/acs.langmuir.7b01860 ◽

2017 ◽

Vol 33 (42) ◽

pp. 11332-11344 ◽

Cited By ~ 8

Author(s):

Hsiu-Yu Yu ◽

Zahera Jabeen ◽

David M. Eckmann ◽

Portonovo S. Ayyaswamy ◽

Ravi Radhakrishnan

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory

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A Monte Carlo density functional theory for the competition between inter and intramolecular association in inhomogeneous fluids

The Journal of Chemical Physics ◽

10.1063/1.4807587 ◽

2013 ◽

Vol 138 (20) ◽

pp. 204908 ◽

Cited By ~ 3

Author(s):

Bennett D. Marshall ◽

Alejandro J. García-Cuéllar ◽

Walter G. Chapman

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Functional Theory ◽

Inhomogeneous Fluids ◽

Intramolecular Association

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Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-functional-theory study

Physical Review A ◽

10.1103/physreva.72.062714 ◽

2005 ◽

Vol 72 (6) ◽

Cited By ~ 16

Author(s):

Valdemir Ludwig ◽

Prasanta K. Mukherjee ◽

Kaline Coutinho ◽

Sylvio Canuto

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Liquid Helium ◽

Density Functional ◽

Sequential Monte Carlo ◽

Spectral Shift ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Enhanced nucleation of Al islands on H-dosed Si(100)-2×1 surface: A combined density functional theory and kinetic Monte Carlo study

Surface Science ◽

10.1016/j.susc.2013.07.003 ◽

2013 ◽

Vol 617 ◽

pp. 73-80 ◽

Cited By ~ 4

Author(s):

Marvin A. Albao ◽

Darwin B. Putungan ◽

Chia-Hsiu Hsu ◽

Feng-Chuan Chuang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Functional Theory

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