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8 papers · 2 filters
Unravelling H chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfé
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrog…
Imperfections are not 0 K: free energy of point defects in crystals
Irea Mosquera-Lois, Seán R. Kavanagh, Johan Klarbring +2
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batte…
Combining the -Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids
Juhan Matthias Kahk, Johannes Lischner
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the -Self-Consistent-Field method bas…
Theory of hot-carrier generation in bimetallic plasmonic catalysts
Hanwen Jin, Matias Herran, Emiliano Cortes +1
Bimetallic nanoreactors in which a plasmonic metal is used to funnel solar energy towards a catalytic metal have recently been studied experimentally, but a detailed theoretical un…
Dirac half-semimetallicity and antiferromagnetism in graphene nanoribbon/hexagonal boron nitride heterojunctions
Nikita V. Tepliakov, Ruize Ma, Johannes Lischner +3
Half-metals have been envisioned as active components in spintronic devices by virtue of their completely spin-polarized electrical currents. Actual materials hosting half-metallic…
Interfacial two-dimensional oxide enhances photocatalytic activity of graphene/titania via electronic structure modification
Dario De Angelis, Francesco Presel, Naila Jabeen +8
A two-dimensional layer of oxide reveals itself as a essential element to drive the photocatalytic activity in a nanostructured hybrid material, which combines high-quality epitaxi…