Please use this identifier to cite or link to this item: http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/4253
Full metadata record
DC FieldValueLanguage
dc.contributor.authorHARDIKAR, R. P.en_US
dc.contributor.authorMONDAL, UNMESHen_US
dc.contributor.authorThakkar, Foram M.en_US
dc.contributor.authorRoy, Sudipen_US
dc.contributor.authorGHOSH, PRASENJITen_US
dc.date.accessioned2019-12-24T11:53:48Z
dc.date.available2019-12-24T11:53:48Z
dc.date.issued2019-11en_US
dc.identifier.citationPhysical Chemistry Chemical Physics, 21(44), 24345-24353.en_US
dc.identifier.issn1463-9076en_US
dc.identifier.issn1463-9084en_US
dc.identifier.urihttp://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/4253-
dc.identifier.urihttps://doi.org/10.1039/C9CP03558Cen_US
dc.description.abstractPt-water interfaces have been of immense interest in the field of energy storage and conversion. Studying this interface using both experimental and theoretical tools is challenging. On the theoretical front, typically one uses classical molecular dynamics (MD) simulations to handle large system sizes or time scales while for a more accurate quantum mechanical description Born Oppenheimer MD (BOMD) is typically used. The latter is limited to smaller system sizes and time-scales. In this study using quantum-mechanics-molecular-mechanics (QMMM), we have performed atomistic MD simulations to have a microscopic understanding of the structure of the Pt-water interface using a system size that is much larger than that accessible when using BOMD simulations. In contrast to recent reports using BOMD simulations, our study reveals that the water molecules typically form two distinct layers above the Pt-surface before they form bulk like structures. Further, we also find that a significant fraction of the water molecules at the interface are pointed towards the surface thereby disrupting the H-bond network. Consistent with this observation, the layer resolved oxygen-oxygen radial distribution function for the water molecules belonging to the solvating water layer shows a high density liquid like behaviour even though the overall water behaves like a low density liquid. A charge transfer analysis reveals that this solvating water layer donates electrons to the Pt atoms in contact with it thereby resulting in the formation of an interface dipole that is pointing towards the surface. Our results suggest that, using QMMM-MD, on one hand it is possible to study more realistic models of solid-liquid interfaces that are inaccessible with BOMD, while on the other hand one also has access to information about such systems that are not obtained from conventional classical MD simulations.en_US
dc.language.isoenen_US
dc.publisherRoyal Society of Chemistryen_US
dc.subjectDensity-Functional Theoryen_US
dc.subjectMetalen_US
dc.subjectSurfacesen_US
dc.subjectICEen_US
dc.subjectTOC-DEC-2019en_US
dc.subject2019en_US
dc.titleTheoretical investigations of a platinum-water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulationsen_US
dc.typeArticleen_US
dc.contributor.departmentDept. of Chemistryen_US
dc.contributor.departmentDept. of Physicsen_US
dc.identifier.sourcetitlePhysical Chemistry Chemical Physicsen_US
dc.publication.originofpublisherForeignen_US
Appears in Collections:JOURNAL ARTICLES

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.