Water Interaction with Fe <sub>2</sub> NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective
Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo
Abstract
NiP was used simulating different water coverages, from which structures, water binding energies, and vibrational spectra have been predicted. The computed (ana-)harmonic infrared spectra have been compared with the experimental ones, thus, confirming the validity of the adopted methodology and models.
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WettingPhosphideChemistryAdsorptionDensity functional theoryCreaturesChemical physicsMaterials scienceMineralogyPhysical chemistryComputational chemistryGeologyComposite materialOrganic chemistryMetalPaleontologyNatural (archaeology)Iron oxide chemistry and applicationsOrigins and Evolution of LifeSpectroscopy and Quantum Chemical Studies