Simulations on Light-driven Multi-electron-transfer in Artificial Supra-molecular Photocatalysis

人工超分子光催化中光驱动多电子转移的模拟

• 批准号: 448713509
• 负责人: Dr. Stephan Kupfer
• 金额: --
• 依托单位: FAC of Applied Physics and Mathematics
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/448713509?language=en
• 关键词: Simulations; Light; driven; Multi; electron

In modern society, humankind reached a number of more than 7.5 billion individuals. To satisfy the demand for energy, providing new sources of regenerative energy is of vital importance. A promising source of regenerative energy is sunlight. Different attempts of utilizing solar energy are being pursued, ranging from artificial photosynthesis to direct generation of electricity from solar cells. In this respect, the project aims to provide novel design strategies for light-harvesting devices and supra-molecular light-driven catalysts in the scope of solar energy conversion and water splitting based on a fully theoretical approach. Therefore, this project will employ theoretical and computational methods to design novel photosensitizers (PSs) and supra-molecular photocatalysts (SMPs) with desired properties and functions. In particular, these systems are designed with the objectives to (i) absorb light in the entire visible region and the near infrared, (ii) store and transfer efficiently multi-electrons to an acceptor site, (iii) reduce charge recombination processes, (iv) display constant properties over a wide range of environmental conditions, and (v) be composed of environmentally friendly and earth-abundant elements (e.g., iron).

在现代社会中，人类人口超过75亿。为了满足能源需求，提供新的可再生能源是至关重要的。一种有希望的再生能源是阳光。人们正在进行利用太阳能的各种尝试，从人工光合作用到太阳能电池直接发电。在这方面，该项目旨在提供基于完全理论方法的太阳能转换和水分解范围内的捕光装置和超分子光驱动催化剂的新设计策略。因此，本计画将利用理论与计算的方法，设计出具有所需性质与功能的新型光感剂与超分子光触媒。特别地，这些系统被设计为具有以下目标：（i）吸收整个可见光区域和近红外中的光，（ii）有效地存储多电子并将其转移到受体位点，（iii）减少电荷复合过程，（iv）在宽范围的环境条件下显示恒定的性质，以及（V）由环境友好和地球丰富的元素（例如，铁）。