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Ab-initio study of catalytic activity of bi-dimensional Tungstein Dhicalcogenides in CO2 reduction

Grant number: 18/17462-0
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): November 01, 2018
Effective date (End): October 31, 2020
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Juarez Lopes Ferreira da Silva
Grantee:Henrique Alves Bacco Fonseca
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Associated research grant:17/11631-2 - Computational material science and chemistry, AP.PCPE

Abstract

Reactions involving CO2 to obtain fuels and chemical products using electrocatalysis show up as a promising strategy to a long-term solution to the problems of the oil-based energy matrix and consequently the warming global. These reactions have high activation energy, requiring the use of catalytic processes for its occurrence. The most commonly used catalysts are noble metals, which, besides the high operation value, show up application difficulties as poisoning, low yield, leaching, etc. In this context, two-dimensional materials, in specific Transition Metals Dichalcogenides (TMDCs), appear as good candidates to work in catalytic systems to CO2 electrocatalysis. 2D systems formed to TMDCs have abundant surface atoms and low coordination, useful in process that involves fast interfacial charge transfer and easy electrochemical catalysis. The properties of these materials can be adjusted by variations in its thickness, by modification with heteroatoms, or by the external stimulus as electric field, tension, and lighting, providing new routes to Materials Engineering and CO2 electrocatalysis. The objective in this project is to understand some properties in Tungsten TMDCs in atomistic scale through the following topics: Studying of morphological, electronic and catalytic properties evolution formed by Tungsten Dichalcogenides, on nanoflakes and nanolayers scale; Studying of doping effects in Tungsten TMDCs from metallic atoms addition of the type: Fe; Co; Ni; e, Cu; Searching for molecular descriptors to the catalytic activity of TMDCs and Dopped TMDCs with transition metals applied in CO2 reduction.

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