Theoretical investigation of transition-metal clusters supported on 2D materials as catalyst candidates for the CO2 reduction

• Grant number: 21/05728-9
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: May 01, 2022
• End date: October 31, 2024
• 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
• 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

The increase in CO2 concentration in the atmosphere, mainly due to anthropogenic activities, has caused many problems on a global scale. One way to alleviate this problem is to withdraw CO2 from the atmosphere and transform it through electroreduction into value-added products. Due to the high stability of the molecule, it is necessary to choose specific catalysts to reduce CO2. Experimental and theoretical studies have pointed out that transition-metal clusters and 2D materials can be attractive alternatives materials for designing new catalysts. Using these materials, there is also a growing interest in Single-Atom Catalysts (SACs), where only one atom interacts directly with the substrate, decreasing the amount of material required to produce the catalysts.Despite this, there is still a need for further investigation related to the catalytic activity of these materials to control their selectivity for products of interest. Therefore, this work aims to perform theoretical investigations, using DFT, regarding the stability, bonding and reactivity of transition metal clusters supported in 2D materials. Furthermore, we also intend to study how size and composition of the clusters can be used to improve the performance of such as catalysts for CO2 reduction. Finally, we also aim to understand the possible reaction mechanisms towards different products to propose strategies to control the final product from certain compositions and sizes of catalysts. (AU)

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)

KHALID, MOHMMAD; FONSECA, HENRIQUE A. B.; VERGA, LUCAS G.; HATSHAN, MOHAMMAD RAFE; DA SILVA, JUAREZ L. F.; VARELA, HAMILTON; SHAHGALDI, SAMANEH. Facile synthesis of Ru nanoclusters embedded in carbonaceous shells for hydrogen evolution reaction in alkaline and acidic media. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, v. 929, p. 10-pg., 2023-01-04. (18/21401-7, 17/11631-2, 19/05561-7, 21/07129-5, 21/05728-9)