On the lubricity of transition metal dichalcogenides: an ab initio study
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چکیده
منابع مشابه
On the lubricity of transition metal dichalcogenides: an ab initio study.
Owing to specific characteristics engendered by their lamellar structures, transition metal dichalcogenides are posited as being some of the best dry lubricants available. Herein, we report a density functional investigation into the sliding properties and associated phenomena of these materials. Calculated potential energy and charge transfer profiles are used to highlight the dependence of sh...
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Mg2NiH4 is a promising hydrogen storage material with fast de hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by first-principles density functional theory calculations. We show that the hydrogen desorption enthalpy can be reduced by 0.1 eV/H2 if one in eight Ni atoms is rep...
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ژورنال
عنوان ژورنال: Nanoscale
سال: 2017
ISSN: 2040-3364,2040-3372
DOI: 10.1039/c7nr00925a