Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: A DFT study

Autor(es)

Cruz, Allefe Barbosa ; de Carvalho, Raimundo Francisco ; Silva, Thiago Soares ; Sarmento, Renato de Almeida ; Cavallini, Grasiele Soares ; Pereira, Douglas Henrique

• Tipo de documento: Artigo Científico
• Fonte: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1215, p. 7-pg., 2022-07-20.

Resumo

In this study, the adsorptive capacity of the insecticide thiamethoxam (TMX) on a graphitic carbon nitride matrix (g-C3N4) was studied theoretically. Two adsorbent-adsorbate complexes, g-C3N4-TMX1 and g-C3N4-TMX2 was formed through hydrogen bonds (HB) and the the hydrogen bonds lengths ranging from 2.610 angstrom to 3.538 angstrom. Topological analyses based on the quantum theory of atoms in molecules confirmed the bond critical points of hydrogen bonds. Further, it allowed for the classification of the HBs as weak, with hydrogen bond energy values ranging from -0.98 to -6.58 kJ mol(-1). Calculations of the energies involved in the processes proved that the interaction of TMX with the g-C3N4 matrix occurs in two sites with values of Delta E-Bind = -71.65 kJ mol(-1) and Delta E-Bind = 70.44 kJ mol(-1), sites 1 and 2, respectively. The results showed that the interaction is is spontaneous and exothermic, as indicated by the negative values of Delta G and Delta H. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 17/11485-6 - Desenvolvimentos computacionais e teóricos baseados em métodos ab initio e na Teoria do Funcional de Densidade
• Beneficiário: Rogério Custodio
• Modalidade de apoio: Auxílio à Pesquisa - Regular