Biogenic Hydroxyapatite Obtained from Bone Wastes Using CO2-Assisted Pyrolysis and Its Interaction with Glyphosate: A Computational and Experimental Study

Diego F Hernández-Barreto; Heriberto Hernández-Cocoletzi; Juan Carlos Moreno-Piraján

doi:10.1021/acsomega.2c01379

Biogenic Hydroxyapatite Obtained from Bone Wastes Using CO₂-Assisted Pyrolysis and Its Interaction with Glyphosate: A Computational and Experimental Study

ACS Omega. 2022 Jun 30;7(27):23265-23275. doi: 10.1021/acsomega.2c01379. eCollection 2022 Jul 12.

Authors

Diego F Hernández-Barreto¹, Heriberto Hernández-Cocoletzi², Juan Carlos Moreno-Piraján¹

Affiliations

¹ Departamento de Química-Facultad de Ciencias, Universidad de Los Andes, Cra. 1a No. 18A-10, Bogotá D.C. 11711, Colombia.
² Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Avenue San Claudio y 18 sur S/N Edificio FIQ7 CU San Manuel, Puebla C.P. 72570, Mexico.

Abstract

In this work, biogenic hydroxyapatite (BHap) obtained from cattle bone waste is proposed as an adsorbent of this dangerous pollutant. Density functional theory (DFT) and calorimetric studies were developed to study the interaction between BHap and glyphosate (GLY). A strong interaction was found in the experiments through the measurement of immersion enthalpy, confirmed by the exothermic chemisorption obtained with DFT calculations. These results suggest that hydroxyapatite is a promising adsorbent material for GLY adsorption in aqueous solutions. In addition, it was determined that the GLY-hydroxyapatite interaction is greater than the water-hydroxyapatite interaction, which favors the GLY adsorption into this material.