Gabriele Tocci

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SUMMARY Further details on the computational set up are reported here, along with a comparison on the performance of different exchange-correlation functionals for the calculation of water adsorption up to monolayer (ML) coverage, with the results of AIMD simulations of the liquid film (LF) on ZnO(10 ¯ 10) using Grimme's dispersion correction. S1 Also the(More)
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here, we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer for the widely studied and experimentally well-characterized water−ZnO(101̅ 0) interface. We find that upon going from a(More)
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