Rational materials design: gas adsorption in porous crystals

点击翻译按钮获取中文摘要

This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen adsorption. The benefits of this project are in the application of these materials to pressing energy and environmental concerns.