17 research outputs found
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Role of point defects in the electrical and optical properties of In2O3
Get PDFIn Situ Photoactivated Plasmonic Ag3PO4@silver as a Stable Catalyst With Enhanced Photocatalytic Activity Under Visible Light
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Metal-dispersed porous graphene for hydrogen storage
No full textFirst-principles calculations are carried out to study the role of various metal atoms on porous graphene for molecular hydrogen (H-2) adsorption. The binding sites of each metal atom on porous graphene are investigated and the binding energies are determined. It is shown that H-2 exhibits different adsorption characteristics onto alkaline, alkaline-earth, or transition metals in porous graphene. In particular, Ca-decorated porous graphene is investigated and found to be feasible for high-capacity hydrogen storage. Our results provide a general picture on the interactions of H-2 with porous graphene decorated with various metals. (C) 2011 American Institute of Physics. [doi:10.1063/1.3560468]open116368sciescopu
First-Principle Predictions of Electronic Properties and Half-Metallic Ferromagnetism in Vanadium-Doped Rock-Salt SrO
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The electronic properties of impurities (N, C, F, Cl and S) in Ag3PO4: A hybrid functional method study
No full textStability of non-metal dopants to tune the photo-absorption of TiO2 at realistic temperatures and oxygen partial pressures: A hybrid DFT study
No full textTuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects
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