Theoretical description of nuclear quantum effects in photocatalytic reactions

在这个项目中，我将讨论光酸在水处理中的应用前景的理论研究。根据世界卫生组织(WHO)的数据，世界上只有91%的人口能够获得清洁饮用水(2015年[http://apps.who.int/mediacentre/factsheets/fs391/en/index.html]).在世界范围内，18亿人只能获得受污染的水，这会传播腹泻、霍乱、伤寒或脊髓灰质炎等疾病。据估计，由受污染的水传播的腹泻病每年造成50多万人死亡。特别是在人道主义灾难之后，如果没有干净的水，如果可能的话，很难提供足够的医疗服务。该项目的目的是提出这样的化合物，使海水能够仅根据未来水处理设备中的阳光进行海水淡化。为了从海水中提取离子，需要一个化学驱动力，在这种情况下，这种驱动力将使用光酸以化学方式产生。光酸是一种弱酸，其酸度会因阳光的照射而成倍增加。这种离子交换器可以很容易地从海水中回收饮用水，因为除了光酸外，只需要阳光，而不需要复杂的基础设施。因此，可以解决欠发达国家或人道主义灾难后饮用水供应的主要困难。光照后光酸中发生的过程应用理论方法进行研究。在这些现象中，量子效应的引入不仅对于处理电子是必要的，而且对于描述轻核也是可取的。因此，必须开发一种新的理论方法，使之能够在考虑量子效应的同时动态模拟电子和核结构。这一理论方法将被用来模拟有前景的光酸的选择，并就它们在水处理设备中的可能应用进行分析。结果将与合作伙伴获得的实验数据进行比较，以验证方法并对结果进行评估。在进一步的合作中，最有希望的光酸将在第一次应用研究中进行测试。

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.