A DFT BASED STUDY OF ADSORPTION OVER SMALL NI AND NI-ZR CLUSTERS

Abstract

The importance of catalysis in chemical industries does not need any emphasis. For many reactions, catalysts are being used on an industrial scale and it is a challenging task to create an efficient catalyst. Ni-based catalyst attracts much concern from researchers due to their low cost and high availability. As Ni catalysts are already being used in industries for steam reforming and it will be nice to have in-depth information about its properties on the molecular level as it will be very expansive to synthesize a catalyst in the laboratory and perform the test reactions on it so theoretical study based on the first principle calculation seems more rational method. Therefore, in this work, a DFT-based study has been carried out for small Ni clusters. And in the hope of using the outcomes in the study of the tri-reforming reaction mechanism, an adsorption study of all the reactant and product species has been performed over a pure Ni cluster. Doping Of Zr atoms in the Ni cluster has also been studied here in the hope of improving the performance of the pure Ni cluster. It has been observed that a larger Ni cluster favors adsorption compared to a smaller one and all the chemical species involved in TRM reaction get adsorbed on Ni as well as Ni-Zr cluster. Doping Zr improves the stability of the cluster and also favors adsorption more.