Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computa ....Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computational approaches. Key issues for solar-to-hydrogen conversion will be clarified. The materials, knowledge and strategies achieved by this project will dramatically enhance current solar technology and in particular will advance the development of low-cost hydrogen production from water. Read moreRead less
Chemical physics for nanotechnology and biotechnology. Computational methods solving the motions of electrons and nuclei will be developed and applied to the science and technology of single-molecule devices. Applications include design of extremely dense memories, photosynthesis, design of a new type of solar cell, concepts in quantum computing, and high-quality protein structure determination.
Towards ab initio molecular dynamics simulations of proton and electron transfer processes. Electrochemical technologies seek design capabilities to enable the discovery of novel electrolytes with valuable properties. This project will develop new advanced computational methods to understand electron and proton transfer in electrolytes and thereby allow us to enhance performance of electrochemical devices and control metal deposition.