Application of theoretical methods in studies of adsorptive processes; catalysis; reaction mechanisms, thermodynamic and spectroscopic properties of environmental, (bio)materials and technological interest

• Grant number: 23/17727-2
• Support Opportunities: Regular Research Grants
• Start date: September 01, 2024
• End date: August 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Douglas Henrique Pereira
• Grantee: Douglas Henrique Pereira
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). São José dos Campos , SP, Brazil
• City of the host institution: São José dos Campos
• Associated researchers: André Esteves Nogueira ; Anna Karla dos Santos Pereira ; Gleice Lorena Gonçalves Tavares Botelho ; Grasiele Soares Cavallini

Abstract

The environmental impact directly caused by various types of emerging contaminants (EC) has led to a growing interest in the development of alternatives for their removal and/or oxidation to simpler substances. These environmental remediation alternatives are directly related to the way in which contaminants interact with the matrices used for their removal or with the radical mechanisms responsible for their oxidation. Some examples of EC are microplastics, which can currently be found in different bodies of water and in the atmosphere, hormones and mediciness that cause problems to human health. Among the matrices currently used for EC removal are graphitic carbon nitride, nanotubes, reduced graphene oxide and biopolymers that have excellent properties for the interaction/adsorption of these substances. In this context, knowledge of the electronic structure of the molecules involved allows us to understand how the interaction processes occur, determining the energies, thermodynamic, structural and electronic properties of the systems. In conjunction with theoretical results, experimental analyzes can help and contribute significantly to current challenges. Therefore, this project will carry out an integrated study of these phenomena using molecular quantum chemistry methods, providing different parameters and combining them with experimental results. Furthermore, it will contribute to the beginning of the formation of a theoretical group integrated with different experimental groups in Brazil. (AU)

Scientific publications

(7)

(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)

SILVA, THIAGO SOARES; BIHAIN, MURIELLY FERNANDA RIBEIRO; DOS SANTOS PEREIRA, ANNA KARLA; PEREIRA, DOUGLAS HENRIQUE. Computational study of bisphenol A adsorption on reduced graphene oxide: interactions, energies, pH effects, and adsorption mechanisms. JOURNAL OF NANOPARTICLE RESEARCH, v. 27, n. 5, p. 14-pg., 2025-05-01. (23/17727-2)

DA SILVA, FABIO BARBOSA; PEREIRA, ANNA KARLA DOS SANTOS; PEREIRA, DOUGLAS HENRIQUE; DE SOUZA, NELSON LUIS GONCALVES DIAS; CAVALLINI, GRASIELE SOARES. Degradation of phenol by radical sulfate anion. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 462, p. 7-pg., 2024-12-20. (23/17727-2, 13/08293-7, 17/11485-6)

TEIXEIRA, CLEIDIANE CARDOSO; PEREIRA, ANNA KARLA DOS SANTOS; CAVALLINI, GRASIELE SOARES; PEREIRA, DOUGLAS HENRIQUE. Triclosan Adsorption on Chitosan: Computational Study of Molecular Interactions and Potential for Environmental Remediation. POLYMERS, v. 17, n. 4, p. 15-pg., 2025-02-01. (23/17727-2)

BIHAIN, MURIELLY FERNANDA RIBEIRO; GOMES, ELLANE JACQUELINE COELHO MOREIRA; PEREIRA, ANNA KARLA DOS SANTOS; PEREIRA, DOUGLAS HENRIQUE. Theoretical study of the interaction of the potentially toxic contaminants Hg²⁺, CH₃Hg⁺, CH₃CH₂Hg⁺, and C₆H₅Hg⁺ with a B₃O₃ monolayer matrix. Journal of Molecular Modeling, v. 31, n. 4, p. 11-pg., 2025-04-01. (13/08293-7, 23/17727-2, 17/11485-6)

CRUZ, A. B.; PEREIRA, A. K. DOS SANTOS; PEREIRA, D. H.. Structural and Electronic Analysis of Sulfonamide Coordination with Platinum: A Density Functional Theory Study. RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, v. 50, n. 11, p. 21-pg., 2024-12-22. (23/17727-2, 13/08293-7, 17/11485-6)

DE CARVALHO, RAIMUNDO FRANCISCO; SILVA, THIAGO SOARES; PEREIRA, ANNA KARLA DOS SANTOS; CAVALLINI, GRASIELE SOARES; PEREIRA, DOUGLAS HENRIQUE. Theoretical and Experimental Study of the Stability of Thiamethoxam Under Different Environmental Conditions. PROCESSES, v. 12, n. 11, p. 11-pg., 2024-11-01. (23/17727-2, 13/08293-7, 17/11485-6)

BIHAIN, MURIELLY FERNANDA RIBEIRO; SILVA, THIAGO SOARES; DOS SANTOS, RAABE FREITAS; TEIXEIRA, CLEIDIANE CARDOSO; PEREIRA, DOUGLAS HENRIQUE. Theoretical evaluation of 17β-estradiol and 17α-ethinyl estradiol adsorption on reduced graphene oxide: Interactions, bonds, and energies. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1244, p. 14-pg., 2025-01-21. (23/17727-2)