Dresden 2020 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 23: Poster Session - Electron-Driven Processes at Surfaces and Interfaces
O 23.1: Poster
Montag, 16. März 2020, 18:15–20:00, P1A
Photoinduced carbon dioxide fixation by means of surface-functionalized silicon quantum dots with aromatic amines — •Oscar A. Douglas-Gallardo1, Cristián G. Sánchez2, and Esteban Vöhringer-Martinez1 — 1Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Chile. — 2CONICET & Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo, Padre Jorge Contreras 1300, Mendoza, Argentina.
In the last decade, the search for efficient methods able to capture, store and transform chemically atmospheric CO2 has become a very dynamic research area. Several environmental issues such as global warming and climate change have been closely associated with the high atmospheric concentrations of this greenhouse gas. Here, a novel molecular system based on the use of surface-functionalized silicon quantum dots (sf-SiQDs) is theoretically explored as a proof of concept to bind CO2 molecules. Within this scheme, CO2 trapping is modulated by a photoinduced charge redistribution between the capping molecule and the silicon quantum dots (SiQDs). Chemical and electronic properties of the proposed sf-SiQDs have been studied with the Density Functional Theory (DFT) and Density Functional Tight-Binding (DFTB) approach along with a Time-Dependent model based on the DFTB (TD-DFTB) theoretical framework. Furthermore, a set of structural designs for capping molecules have been considered in order to strengthen the CO2 binding energy. This study opens a new avenue to improve devices based on the use of sf-SiQDs for photochemically activated CO2 fixation.