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- National Institute of Standards and TechnologyUS134 papers
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5 papers · 2 filters
On the Role of Elastic Strain on Electrocatalysis of Oxygen Reduction Reaction on Pt
Vijay A. Sethuraman, Deepa Vairavapandian, Manon C. Lafouresse +7
The effect of elastic strain on catalytic activity of platinum (Pt) towards oxygen reduction reaction (ORR) is investigated through de-alloyed Pt-Cu thin films; stress evolution in…
Measurement and modeling of polarized specular neutron reflectivity in large magnetic fields
Brian B. Maranville, Brian J. Kirby, Alexander J. Grutter +4
The presence of a large applied magnetic field removes the degeneracy of the vacuum energy states for spin-up and spin-down neutrons. For polarized neutron reflectometry, this must…
Structure of Periodic Crystals and Quasicrystals in Ultrathin Film Ba-Ti-O
Eric Cockayne, Marek Mihalkovic, Christopher L. Henley
We model the remarkable thin-film Ba-Ti-O structures formed by heat treatment of an initial perovskite BaTiO thin film on a Pt(111) surface. All structures contain a rumpled Ti…
Prediction of entropy stabilized incommensurate phases in the system MoS-MoTe
Benjamin P. Burton, Arunima K. Singh
A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)MoS-(X)MoTe. Surprisingly, the p…
Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC
Eric Cockayne, Eric B. Nelson
Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 HO per Cu ion, is studied via density functional theory at the meta-GGA+U le…