scholarly journals Computational Study of the Bulk and Surface Properties of Minor Actinide Dioxides MAnO2 (MAn = Np, Am, and Cm); Water Adsorption on Stoichiometric and Reduced {111}, {110}, and {100} Surfaces

2019 ◽  
Vol 123 (25) ◽  
pp. 15540-15550 ◽  
Author(s):  
Jia-Li Chen ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Surface Properties ◽  
Water Adsorption ◽  
Computational Study ◽  
Minor Actinide

Computational study of α-M2O3 (M = Al, Ga): surface properties, water adsorption and oxidation

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38601-38609 ◽  
Author(s):  
Manh-Thuong Nguyen
Keyword(s):  
Dft Calculations ◽  
Surface Properties ◽  
Water Adsorption ◽  
Computational Study

DFT calculations reveal the most stable phases of water monolayer on α-M2O3(0001) (M = Al, Ga) in the (ΔμO, ΔμH2O) space.

scholarly journals How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: A computational study

2021 ◽  
Author(s):  
Matthew Quesne ◽  
C. Richard A. Catlow ◽  
Nora Henriette De Leeuw
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Surface Properties ◽  
In Silico ◽  
Computational Study ◽  
Max Phase ◽  
Early Transition Metal ◽  
Silicon Carbides ◽  
Carbon Dioxide Hydrogenation ◽  
Early Transition

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to...

Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption

2019 ◽  
Vol 2 (11) ◽  
pp. 7103-7113 ◽  
Author(s):  
Xuan Peng ◽  
Jose Manuel Vicent-Luna ◽  
Surendra Kumar Jain ◽  
Qibing Jin ◽  
Jayant Kumar Singh
Keyword(s):  
Functional Groups ◽  
Water Adsorption ◽  
Gas Adsorption ◽  
Computational Study ◽  
Mesoporous Carbons

Computational study of the surface properties of aluminum nanoparticles

2009 ◽  
Vol 603 (13) ◽  
pp. 2042-2046 ◽  
Author(s):  
Bharat Medasani ◽  
Igor Vasiliev
Keyword(s):  
Surface Properties ◽  
Computational Study ◽  
Aluminum Nanoparticles

scholarly journals Effect of Water Adsorption on Cation-Surface Interaction Energy in the Na-Mordenite of 5.5 : 1 Si/Al Ratio

2016 ◽  
Vol 2016 ◽  
pp. 1-9 ◽  
Author(s):  
Sekou Diaby
Keyword(s):  
Activation Energy ◽  
Surface Properties ◽  
Surface Potential ◽  
Water Adsorption ◽  
Adsorbed Water ◽  
Material Surface ◽  
Water Molecules ◽  
Zeolite Surface ◽  
Inner Surface ◽  
Insight Into

The mobility of the Na+cations localized at the inner surface of the studied mordenite zeolite depends on the material surface properties. In this work, we show that the activation energy,ΔEhop, relating to the Na+cation hopping displacement is associated to the surface potential and therefore can be used to get a better insight into the zeolite surface properties. Indeed, when molecules as water are adsorbed at the surface, they modify the surface potential energy and hence influence the value ofΔEhop. If the adsorbed molecules are polar they directly interact with the cations which become more mobile. The more theΔEhopvalue is, the less the amount of adsorbed water molecules is. Alterations of theΔEhopvalue with respect to the amount of adsorbed water molecules are interpreted using the Dubinin model which is based on simple adsorption principle.

A computational study of water adsorption on boron nitride nanotube

2010 ◽  
Vol 21 (5) ◽  
pp. 903-908 ◽  
Author(s):  
Javad Beheshtian ◽  
Hadi Behzadi ◽  
Mehdi D. Esrafili ◽  
Bahram B. Shirvani ◽  
Nasser L. Hadipour
Keyword(s):  
Boron Nitride ◽  
Water Adsorption ◽  
Computational Study ◽  
Boron Nitride Nanotube

Surface properties of Ni(OH)2 and NiO. I. Water adsorption and heat of immersion of Ni(OH)2

1976 ◽  
Vol 55 (3) ◽  
pp. 540-545 ◽  
Author(s):  
F.J Micale ◽  
M Topić ◽  
C.L Cronan ◽  
H Leidheiser ◽  
A.C Zettlemoyer
Keyword(s):  
Surface Properties ◽  
Water Adsorption ◽  
Heat Of Immersion
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