Theoretical description of nuclear quantum effects in photocatalytic reactions

在这个项目中，我将讨论光酸的理论研究及其在水处理中的应用前景。根据世界卫生组织（世卫组织）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，18亿人只能获得被污染的水，而这些水会传播腹泻、霍乱、伤寒或脊髓灰质炎等疾病。据估计，受污染的水传播的腹泻疾病每年造成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，就很难提供足够的医疗服务。这个项目的目的是提出这样的化合物，它可以在未来的水处理装置中完全依靠阳光来淡化海水。为了从海水中提取离子，需要一种化学驱动力，在这种情况下，化学驱动力将通过光酸产生。光酸是弱酸，其酸度因阳光照射而倍增。这种离子交换剂可以很容易地从海水中回收饮用水，因为除了光酸，只需要阳光，而不需要复杂的基础设施。这样，就可以解决欠发达国家或人道主义灾难后的饮水供应的主要困难。用理论方法研究光照后光酸中发生的过程。在这些现象中，结合量子效应不仅对处理电子是必要的，而且对描述轻核也是可取的。因此，必须发展一种新的理论方法，使电子和核结构的动态模拟，同时包括量子效应。然后采用这种理论方法来模拟有前途的光酸的选择，并分析它们在水处理装置中的可能应用。结果将与合作伙伴获得的实验数据进行比较，以验证方法并评估结果。在进一步的合作中，最有前途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.