XVII-ICSMV

First principles studies of the adsorption of short-chain aldehydes on 2D-As-P compounds

Not scheduled

1h 30m

Museo Caracol (Ensenada, México)

Oral Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Jose Mario Galicia Hernandez (Centro de Nanociencias y Nanotecnologia (UNAM))

Description

We have performed a first principles study based on the Density Functional Theory, focused on the adsorption of short-chain aldehydes on 2D-As-P compounds. The aim of the work is to test the catalytic properties of these 2D systems, as the proposed molecules own particular characteristics in their structure and chemical reactivity. In the study we use a selective hydrogenation of the 2D systems in order to facilitate the adsorption. On the other hand, we have included the presence of vacancies in order to induce active-sites to favor the adsorption. The study also considers the description and prediction of self-propagating reactions that can take place on the sheets, as a results of the adsorption of the molecules, in order to control and reduce the toxicity of these molecules. Besides, we have predicted that, as products of the chemical reactions, it was possible to obtain alcohols and other compounds which can be used in several industrial processes. Finally, we have included a study of the changes in the charge distribution by calculating the Bader population analysis, for a better understanding of the adsorption processes.

Reference

Jiating Lu; Xi Zhang; Limeng Shen; Ya Nie; Gang Xiang, J. Appl. Phys. 127, 094302 (2020).

This work was supported by

We acknowledge projects DGAPA UNAM IN105722, and IG101124 for partial financial support. Calculations were performed in the DGCTIC-UNAM Supercomputing Center, project LANCAD UNAM-DGTIC-051. JMGH acknowledges DGAPA-UNAM scholarship for providing the funds for this work