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Non-equilibrium properties of water/metal interfaces

Grant number: 18/12545-5
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Start date: February 01, 2019
End date: January 31, 2021
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Alexandre Reily Rocha
Grantee:Alberto Torres Riera Junior
Host Institution: Instituto de Física Teórica (IFT). Universidade Estadual Paulista (UNESP). Campus de São Paulo. São Paulo , SP, Brazil
Associated research grant:17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties, AP.TEM

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.

News published in Agência FAPESP Newsletter about the scholarship:
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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
KRAYER, LISA J.; PALM, KEVIN J.; GONG, CHEN; TORRES, ALBERTO; VILLEGAS, CESAR E. P.; ROCHA, ALEXANDRE R.; LEITE, MARINA S.; MUNDAY, JEREMY N.. Enhanced near-Infrared Photoresponse from Nanoscale Ag-Au Alloyed Films. ACS PHOTONICS, v. 7, n. 7, p. 1689-1698, . (18/12545-5, 17/02317-2, 16/01343-7)