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Computational Research

DFT Studies on Active Systems.

H+ ion detaches from hydronium ion and combines with negatively charged α-H of FA to form H2. Bond Length obtained after geometry optimization is 0.756. True Bond length of Hydrogen is 0.777 (Experimental value)

Formic acid (FA) has become all the more important recently as it can be considered to be a convenient carrier of hydrogen and can be used in fuel cells. FA has been catalytically decomposed via dehydrogenation pathway to produce hydrogen gas and CO2 or by dehydration leading to formation of water and carbon monoxide. In recent past, researchers have demonstrated selective dehydrogenation of FA at high and ambient temperatures using organometallic complexes, homogeneous and heterogeneous nano-catalysts. Noble metals such as gold (Au), platinum (Pt), silver (Ag), palladium (Pd), ruthenium (Ru), iridium (Ir), rhodium (Rh) and their bimetallic nano-particles (NPs) has been widely used as effective catalyst for FA dehydrogenation. Non-noble metallic catalyst has also been used for FA decomposition in conjugation with noble metals like PdNi@Pd and NiAuPd NPs or as organo-metallic complexes such as iron carbonyl phosphine complexes. We are performing simulations to show that diluted formic acid gets attached to the FeNP through its lone carbon atom and forms a stable intermediate, iron formate (Fe-COOH), and simultaneously liberation of hydrogen gas takes place. We are also planning to explore the various aspects of the catalytic migration of nanoscopic objects through this framework.