Computational Materials Design for Future Development of Sustainable Energy

Abstract

Advanced material researches have been conducted extensively to solve world's energy problems for over the last few decades. While traditional top-down approach is commonly used to observe characteristics of synthesized materials, computational simulation studies complement experimental data by providing better understanding of physical phenomenon in atomic scale. This bottom-up approach plays an important role in exploring the interactions of particles underlying novel materials as well as predicting their properties. Some of our works in computational material design field involves studies of advanced materials to improve renewable energy technology perfonnances. In our recent study, Poly(Ethylene Oxide)/ LithiumMontmorillonitenanocomposite is chosen as it holds potential to replace conventional electrolyte for lithiumpolymer battery application. Physical properties of PEO/Li-MMT have been investigated using both Density Functional Theory and Molecular Dynamics Simulation and the result is in good agreement with experimental results. In addition to researches on materials for energy storage, we also design materials for energy production such as fuel cell as it promises environmentally-friendly renewable energy source. Titanium Dioxide doped with 3d transition metal is proposed as photocatalytic water splitting for hydrogen fuel production. Meanwhile, hydrazine (N2H4) reaction with OH- as the key reaction in direct hydrazine fuel cell (DHFC) technology is also thoroughly investigated.