Multiscale Modeling of Electrochemical Interfaces

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dc.contributor.advisorSenftle, Thomas Pen_US
dc.creatorBhati, Manaven_US
dc.date.accessioned2022-09-23T21:24:27Zen_US
dc.date.available2023-05-01T05:01:12Zen_US
dc.date.created2022-05en_US
dc.date.issued2022-04-21en_US
dc.date.submittedMay 2022en_US
dc.date.updated2022-09-23T21:24:27Zen_US
dc.description.abstractInterfaces are one of the most complicated yet significant junctions in materials where several sciences are at play simultaneously. Modeling such interfaces using computer simulations helps to decipher the interplay of these sciences at an atomic scale, which is difficult with experimental characterizations. Multiscale modeling techniques (described in Chapter 1) and the insights derived by implementing them are of high utility to both experimental and computational researchers. This work utilizes multiscale modeling approaches for a thorough investigation of several crucial interfaces that appear in a range of electrochemical applications. In Chapters 2 and 3, silicon/binder anodes in Li-ion batteries are studied using ReaxFF force field based molecular dynamics simulations. The strategies to develop the best binders for silicon anodes are established by a systematic investigation of several crucial binder properties. In Chapter 4, we developed an electronic grand-canonical formalism with density functional theory to model photo-catalytic reactions occurring at the semiconductor/electrolyte interfaces under constant potential. This is implemented on two reactions systems (hydrogen evolution on SiC and contaminant degradation on BN) to gain insights into key steps of each reaction mechanism on photo-catalytic surfaces. In Chapter 6, time-dependent density functional theory is utilized to investigate the nature of electronic excitations in less-explored yet experimentally-significant non-stoichiometric quantum dots that are ligated and solvated. The charge transfer phenomenon, which is usually absent in the stoichiometric quantum dots, seems to play a major role in influencing the optoelectronic properties of these non-stoichiometric quantum dots. Overall, this work presents several novel findings to assist a better design of electrochemical interfaces: establishes structure-property relationships to engineer best Si/binder interfaces for Li-ion batteries, develops modeling strategies for investigating photo-electrochemical reactions on semiconductor/electrolyte interfaces, and reveals charge transfer phenomenon in non-stoichiometric quantum dots and its impact on their optoelectronic properties.en_US
dc.embargo.terms2023-05-01en_US
dc.format.mimetypeapplication/pdfen_US
dc.identifier.citationBhati, Manav. "Multiscale Modeling of Electrochemical Interfaces." (2022) Diss., Rice University. <a href="https://hdl.handle.net/1911/113329">https://hdl.handle.net/1911/113329</a>.en_US
dc.identifier.urihttps://hdl.handle.net/1911/113329en_US
dc.language.isoengen_US
dc.rightsCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.en_US
dc.subjectBatteriesen_US
dc.subjectInterfacesen_US
dc.subjectElectrochemistryen_US
dc.subjectPhotocatalysisen_US
dc.subjectQuantum Dotsen_US
dc.subjectReaxFFen_US
dc.subjectDFTen_US
dc.subjectMultiscale modelingen_US
dc.subjectSi anodesen_US
dc.subjectBindersen_US
dc.subjectSiCen_US
dc.subjectHERen_US
dc.titleMultiscale Modeling of Electrochemical Interfacesen_US
dc.typeThesisen_US
dc.type.materialTexten_US
thesis.degree.departmentChemical and Biomolecular Engineeringen_US
thesis.degree.disciplineEngineeringen_US
thesis.degree.grantorRice Universityen_US
thesis.degree.levelDoctoralen_US
thesis.degree.nameDoctor of Philosophyen_US
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