A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe
Hugo Rojas-Chávez1, Alan Miralrio2, José M Juárez-García3
1Tecnológico Nacional de México, Instituto Tecnológico de Tláhuac II, Camino Real 625, Col. Jardines del Llano, San Juan Ixtayopan, Alcaldía Tláhuac, Mexico City 13550, Mexico.
International Journal of Molecular Sciences
|October 14, 2022
Summary
Tributyl phosphate (TBP) and formaldehyde (CH2O) were studied as surface modifiers for lead telluride (PbTe). Density functional theory revealed TBP
Area of Science:
- Materials Science
- Surface Chemistry
- Computational Chemistry
Background:
- Process control agents regulate particle size during milling.
- Organic additives modify material surfaces.
- Lead telluride (PbTe) surface properties are crucial for its applications.
Purpose of the Study:
- To evaluate Tributyl phosphate (TBP) as a surface modifier for PbTe.
- To compare TBP with formaldehyde (CH2O) for PbTe surface modification.
- To elucidate the interaction mechanism between TBP/CH2O and the PbTe surface using theoretical methods.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Structural optimization of TBP and CH2O molecules.
- Calculation of vertical ionization energies and electron affinities.
- Electrostatic potential mapping on van der Waals isosurface.
- Wulff construction for morphology analysis.
Main Results:
- DFT calculations provided insights into TBP and CH2O interactions with PbTe.
- Adsorption modes of TBP and CH2O on PbTe were proposed.
- A correlation was found between surface energy shift and exposed PbTe facets.
- Wulff construction compared the morphological effects of TBP and CH2O.
Conclusions:
- Theoretical insights aid in understanding PbTe surface modification.
- TBP and CH2O influence PbTe morphology through surface energy modulation.
- The study provides a basis for selecting appropriate surface modifiers for PbTe.
