DFT Study of Antimony(V) Oxyanion Adsorption on α-Al2O3(11̅02)

2015 ◽  
Vol 119 (32) ◽  
pp. 18149-18159 ◽  
Author(s):  
Sai Kumar Ramadugu ◽  
Sara E. Mason
Keyword(s):  
Dft Study ◽  
Α Al2o3 ◽  
Oxyanion Adsorption

Hybridization-reactivity relationship in Pb(II) adsorption on α-Al2O3-water interfaces: A DFT Study

2011 ◽  
Vol 115 (10) ◽  
pp. 4008-4021 ◽  
Author(s):  
Sara E. Mason ◽  
Thomas P. Trainor ◽  
Anne M. Chaka
Keyword(s):  
Dft Study ◽  
Α Al2o3

DFT study on the structure of Ni/α-Al2O3 catalysts

2013 ◽  
Vol 287 ◽  
pp. 97-107 ◽  
Author(s):  
Minhua Zhang ◽  
Jianyue Chen ◽  
Yingzhe Yu ◽  
Yongbo Zhang
Keyword(s):  
Dft Study ◽  
Α Al2o3

A DFT study of ethanol adsorption and decomposition on α-Al2O3(0001) surface

2016 ◽  
Vol 363 ◽  
pp. 636-643 ◽  
Author(s):  
Hsin-Ni Chiang ◽  
Santhanamoorthi Nachimuthu ◽  
Ya-Chin Cheng ◽  
Nur Pradani Damayanti ◽  
Jyh-Chiang Jiang
Keyword(s):  
Dft Study ◽  
Α Al2o3 ◽  
Ethanol Adsorption

Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al2O3(001) Surface

Langmuir ◽  
2020 ◽  
Vol 36 (44) ◽  
pp. 13166-13180
Author(s):  
Ali Abbaspour Tamijani ◽  
Jennifer L. Bjorklund ◽  
Logan J. Augustine ◽  
Jeffrey G. Catalano ◽  
Sara E. Mason
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Inner Sphere ◽  
Thermodynamics Modeling ◽  
Α Al2o3 ◽  
Oxyanion Adsorption

Periodic DFT study of adsorption of nitroamine molecule on α-Al2O3(001) surface

2012 ◽  
Vol 258 (19) ◽  
pp. 7334-7342 ◽  
Author(s):  
Su-Qin Zhou ◽  
Xue-Hai Ju ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu
Keyword(s):  
Dft Study ◽  
Α Al2o3 ◽  
Periodic Dft

DFT study of carbon monoxide adsorption on α-Al2O3(0001)

2011 ◽  
Vol 605 (17-18) ◽  
pp. 1694-1703 ◽  
Author(s):  
C. Rohmann ◽  
J.B. Metson ◽  
H. Idriss
Keyword(s):  
Carbon Monoxide ◽  
Dft Study ◽  
Carbon Monoxide Adsorption ◽  
Α Al2o3

A DFT-Study of Cl Ingress into α-Al2O3(0001) and Al(111) and Its Possible Influence on Localized Corrosion of Al

2019 ◽  
Vol 166 (11) ◽  
pp. C3124-C3130 ◽  
Author(s):  
Min Liu ◽  
Ying Jin ◽  
Christofer Leygraf ◽  
Jinshan Pan
Keyword(s):  
Dft Study ◽  
Localized Corrosion ◽  
Α Al2o3

Adsorption of HCl on Single-Crystal α-Al2O3(0001) Surface:  A DFT Study

2003 ◽  
Vol 107 (1) ◽  
pp. 186-195 ◽  
Author(s):  
Saman Alavi ◽  
Dan C. Sorescu ◽  
Donald L. Thompson
Keyword(s):  
Single Crystal ◽  
Dft Study ◽  
Α Al2o3

A DFT study on carbon monoxide adsorption onto hydroxylated α-Al2O3(0001) surfaces

2014 ◽  
Vol 16 (27) ◽  
pp. 14287-14297 ◽  
Author(s):  
C. Rohmann ◽  
J. B. Metson ◽  
H. Idriss
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Carbon Monoxide Adsorption ◽  
Adsorption Of Co ◽  
Α Al2o3

The adsorption of CO onto the hydroxylated α-Al2O3(0001) surface was studied using density functional theory (DFT). Red: surface O; purple: surface Al; green: O of OH; white: H of OH; orange: CO.

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