Ab initio modeling of geopolymers : structural properties and interaction with hydrogen

Abstract

The global demand for sustainable energy solutions is intensifying, and hydrogen is a promising energy carrier due to its clean combustion. However, conventional hydrogen storage methods, such as liquefaction and compression, face challenges with safety, efficiency, and long-term viability. This thesis investigates the potential of geopolymers for hydrogen storage. Geopolymers are environmentally friendly and mechanically robust aluminosilicate materials that can be produced from industrial byproducts. Using the density functional theory (DFT)-based software VASP (Vienna Ab initio Simulation Package) on the CSC Puhti supercomputer, interactions between hydrogen and geopolymers were studied. Although geopolymers are amorphous, they were approximated as periodic structures to simplify the calculations. The aim of this study is to enhance understanding of geopolymers as potential hydrogen-binding materials.