First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr2O3(0001)

First-principles based modelling of ferroelectrics

The application of first-principles computational methods to the study of ferroelectric perovskites has greatly expanded our theoretical understanding of this important class of materials. These methods have most recently been applied to an increasingly wide range of ferroelectric materials, with special attention to their lattice dynamics, phase transitions, and dielectric and piezoelectric pr...

Institute for Advanced Simulation First-Principles Based Multiscale Modelling of Alloys

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First-principles study of methane dehydrogenation on a bimetallic Cu/N(111) surface

Surface-modified carbon nanotubes catalyze oxidative dehydrogenation of n-butane.

Butenes and butadiene, which are useful intermediates for the synthesis of polymers and other compounds, are synthesized traditionally by oxidative dehydrogenation (ODH) of n-butane over complex metal oxides. Such catalysts require high O2/butane ratios to maintain the activity, which leads to unwanted product oxidation. We show that carbon nanotubes with modified surface functionality efficien...

First-principles modelling of magnesium titanium hydrides.

Mixing Mg with Ti leads to a hydride Mg(x)Ti((1 - x))H(2) with markedly improved (de)hydrogenation properties for x ≤ 0.8, as compared to MgH(2). Optically thin films of Mg(x)Ti((1 - x))H(2) have a black appearance, which is remarkable for a hydride material. In this paper we study the structure and stability of Mg(x)Ti((1 - x))H(2), x = 0-1 by first-principles calculations at the level of dens...