Welcome to Computational Materials Chemistry Laboratory
Performing computational and theoretical research (mainly density functional theory calculation) at CNMS with a broad range of interests in materials properties and studies on Heterogeneous Catalysts for Energy and Environmental Applications. Our main aim is to guide or complement experiment through high-throughput catalyst screening and elucidating the reaction mechanism. With the advance of computers and algorithms, before we start any experiment at laboratory to reach the desired product, we can feel this path with computer programs. Over the past few decades, among other theories Kohn–Sham density functional theory (DFT) is most widely used to find these reaction paths and develop catalyst materials for various applications on diverse reaction conditions. Understanding the nature at atomic level with DFT makes possible to provide fundamental information from the bottom-up approaches for designing new types of catalyst.
We use the state of the art electronic structure simulation tools and analysis to understand, design and discover materials for catalyzing chemical reactions such as CO oxidation reaction (auto-mobile exhaust catalyst), methane conversion, oxygen reduction and hydrogen evolution reactions (Fuel cell), nitrogen reduction reaction (ammonia synthesis), electrochemical synthesis of hydrogen peroxide and so on, for application in renewable energy technologies aiming green environment.