II Simposio Internacional de Ciencia de los Materiales

Prediction of Normal modes of Redox States by IR Spectra in Co Clathrochelates. A Theoretical Study by Density Functional Theory

No programado

20m

Centro Demostrativo de Energía Renovables (Quinta de los Molinos)

Presentación oral Simulación de Materiales Nanociencia y Ciencias de Materiales

Ponente

Angel Luis Corcho Valdés (CEADEN)

Descripción

Cage-shaped complexes such as Metal Clathrochelates have demostrated excellent catalytic properties for the Hydrogen Evolution Reaction (HER). In this work, we study by Density Functional Theory (DFT) a family of Clathrochelates using the B3LYP exchange correlation functional and the LANL2DZ basis set, with effective core potentials (ECP) for Co and Cl. The PCM-SMD model was used for the Solvent effects. The characteristic normal modes of the IR spectra of each clathrochelatein in 3 redox state (Co I, Co II, Co III) and a possible IR pattern for each redox state were found. This work is done to predict and estimate the redox state in real time when performing electrocatalysis in the HER.