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Electrochemical Hydrogen Oxidation on Pt(100): a Combined Direct Molecular Dynamics/Density Functional Theory Study
(Electrocatalysis, 2015-08-09)
We have studied the hydrogen oxidation reaction on various catalytic sites at the water/Pt(100) interface with first-principles direct molecular dynamics and minimum energy pathway calculations. The calculations indicate ...
A combined experimental and theoretical study of gas sorption on nanoporous silver triazolato metal-organic frameworks
(2014-01-01)
A new silver-triazolate metal-organic framework (MOF), {Ag 3[Ag5(μ3-3,5-tBu 2tz)6](BF4)2}n (2), has been prepared and structurally characterized. The CO2 sorption properties of this new MOF and previously reported isostructural ...
A combined first-principles computational/experimental study on LiNi 0.66Co 0.17Mn 0.17O 2 as a potential layered cathode material
(Elsevier, 2012-08-01)
First-principles calculations are used to analyze the phase stability, formation energy, and Li intercalation potential for a series of layered cathode materials. The calculations show LiNi 0.66Co 0.17Mn 0.17O 2 as a ...