Theoretical description of nuclear quantum effects in photocatalytic reactions

• Applicant: Dr. Eva Von Domaros
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2017 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 391320977

In this project I am going to address the theoretical investigation of photoacids with regard to their prospective application in water treatment. According to the World Health Organization (WHO) only 91% of the world’s population have access to clean drinking-water (2015 [http://apps.who.int/mediacentre/factsheets/fs391/en/index.html]). Worldwide, 1.8 billion people have access to contaminated water, only, which transmits diseases like diarrhoea, cholera, typhoid, or polio. It is estimated that diarrhoeal diseases spread by contaminated water cause more than 500 000 deaths each year. Especially after humanitarian catastrophes sufficient medical care is hardly provided if possible at all without clean water.The aim of this project is to suggest such compounds, which enable the desalination of seawater solely on the basis of sunlight in prospective water treatment devices. In order to withdraw ions from the marine water, a chemical driving force is required, which will be generated chemically using photoacids in this case. Photoacids are weak acids whose acidity is multiplied by the irradiation of sunlight. Such ion exchangers could be used for an easy recovery of drinking-water from seawater, as only sunlight is required apart from the photoacid but no complicated infrastructure is necessary. Thus, the major difficulty of drinking-water supply in less developed countries or after humanitarian catastrophes could be solved.The processes which occur in the photoacid after illumination shall be investigated with theoretical methods. In these phenomena, the incorporation of quantum effects is not only necessary for the treatment of the electrons but also advisable to describe light nuclei. Hence, a new theoretical approach has to be developed which enables the dynamical simulation of the electronic and nuclear structure while including quantum effects. This theoretical approach shall then be employed to simulate a choice of promising photoacids and analyze them with regard to their possible application in water treatment devices.The comparison of results with experimental data acquired by cooperation partners will be used to validate the methods as well as to evaluate the results. In a further collaboration the most promising photoacids will be tested in a first application study.

• DFG Programme: Research Fellowships
• International Connection: USA
• Host: Professor Dr. Filipp U. Furche