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

• Grant number: 18/17462-0
• Support Opportunities: 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 Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Henrique Alves Bacco Fonseca
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Host Company: Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
• Associated research grant: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, 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.

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)

FONSECA, HENRIQUE A. B.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes. Journal of Physical Chemistry A, v. 125, n. 36, p. 7769-7777, SEP 16 2021. (19/05561-7, 18/17462-0, 18/21401-7, 17/11631-2)