Sergio Tosoni

TL;DR: In this paper, the authors consider an additional aspect related to the formation of a metal/oxide interface, which can be realized when small metal nanoparticles are deposited on the surface of an oxide support or when a nanostructured oxide, either a nanoparticle or a thin film, is grown on a metal.

TL;DR: In this paper, the harmonic frequency spectrum of bulk Mg(OH)2, brucite, has been computed with the CRYSTAL periodic code, using four different hamiltonians, namely Hartree-Fock (HF), local density (LDA), gradient corrected PW91 and hybrid B3LYP.

TL;DR: The final hybrid MP2 : PBE+D+ΔCCSD(T) estimate has reached chemical accuracy and misses 2-3 kJ mol(-1) of binding only, which is most likely due to missing higher order correlation effects.

TL;DR: In this article, the role of the supported metal particle is studied as it favors the spontaneous dissociation of H2, a process which does not occur on the bare oxide surface.

TL;DR: In this paper, the harmonic and anharmonic frequencies of four crystalline compounds ranging from ionic (brucite, Mg(OH)2, and portlandite, Ca(OH), and edingtonite) to semi-covalent (edingtonite, as representative of free surface OH groups in silica, and acid chabazite and acid zeolites) have been investigated at quantum mechanical level with the CRYSTAL program using the B3LYP hybrid functional.