| Grant number: | 20/09011-9 |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| Start date: | September 01, 2020 |
| End date: | July 31, 2023 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics - Condensed Matter Physics |
| Agreement: | Max Planck Society for the Advancement of Science |
| Principal Investigator: | Luana Sucupira Pedroza |
| Grantee: | Márcio Sampaio Gomes Filho |
| Host Institution: | Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil |
| Associated research grant: | 17/10292-0 - Atomistic simulations of electrochemistry, AP.JP |
Abstract Understanding the water-solid interface system at an atomic level is important in many systems, including the photocatalysis problem, electrocatalysts for fuel cells, corrosion-resistant surfaces, among others. The water/metal interface is the electrochemical central point and the water molecules chemisorbed at the metal surface affect the electronic structure of the metal slab. Therefore, a first principles description of the interfacial water and metal slab is necessary to advance in this area. However, this simulations are very computationally demanding and are limited to small system size and for short simulation time. An alternative to overcome this problem is to use multiscale simulation combining Quantum Mechanics (QM) methods to Molecular Mechanics one (MM). In this work, we will use hybrid QM/MM methods to study electrochemical systems. (AU) | |
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