Fasulo, Francesca (2023) Multiscale Modelling of Heterogeneous Interfaces for Energy Conversion and Storage. [Tesi di dottorato]
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| Item Type: | Tesi di dottorato |
|---|---|
| Resource language: | English |
| Title: | Multiscale Modelling of Heterogeneous Interfaces for Energy Conversion and Storage |
| Creators: | Creators Email Fasulo, Francesca francesca.fasulo@unina.it |
| Date: | 9 March 2023 |
| Number of Pages: | 211 |
| Institution: | Università degli Studi di Napoli Federico II |
| Department: | Scienze Chimiche |
| Dottorato: | Scienze chimiche |
| Ciclo di dottorato: | 35 |
| Coordinatore del Corso di dottorato: | nome email Lombardi, Angelina alombard@unina.it |
| Tutor: | nome email Pavone, Michele UNSPECIFIED Muñoz García, Ana Belen UNSPECIFIED |
| Date: | 9 March 2023 |
| Number of Pages: | 211 |
| Keywords: | Energy conversion and storage, Surface reactivity, Electrolyte/Electrode interface, DFT, Embedding Cluster methods, post Hartree-Fock, Metadynamics |
| Settori scientifico-disciplinari del MIUR: | Area 03 - Scienze chimiche > CHIM/02 - Chimica fisica |
| Date Deposited: | 17 Mar 2023 17:57 |
| Last Modified: | 10 Apr 2025 13:03 |
| URI: | http://www.fedoa.unina.it/id/eprint/15136 |
Collection description
Over the years, great efforts have been devoted to promising energy technologies, such as batteries, photoelectrochemical, and perovskite solar cells, for conversion and storage of clean renewable energy. Despite the advances achieved in developing these devices, several crucial issues related to phenomena occurring at heterogeneous interfaces are still open, leaving room to improve both device stability and sustainability. Interfaces, with exceptionally unique features, are the locus of the major physico-chemical processes that affect the functionalities of these technologies. In this framework, the complexity of interfacial chemistry often requires computational investigations to provide valuable insights into reactivity, structural and electronic behavior of constituent materials, and to optimize the design of the most suitable ones. Nevertheless, the computational study of such complex systems is not straightforward and a reliable description of each occurring phenomenon is not feasible with a unique approach. An in-depth understanding of interface reactivity and chemistry calls for new strategies beyond the standard computational approach. To this end, this Ph.D. thesis focuses on several challenges in energy technologies, identifying the most suitable ab-initio approaches to account for external variables of in-operando conditions, e.g. electric field and solvent, and to address reactivity at heterogeneous interfaces, across different space and time scales.
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