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

Author(s)

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

• Document type: Journal article
• Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1215, p. 7-pg., 2022-07-20.

Abstract

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)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 17/11485-6 - Computational and theoretical developments based on ab initio methods and the Density Functional Theory
• Grantee: Rogério Custodio
• Support Opportunities: Regular Research Grants