Nada Elzein Eisa Omer
University of Dammam, KSA
Title: Quasi-classical chemisorption study about hydrogen molecule storage on Cu13 and Pd13 atomic clusters
Biography
Biography: Nada Elzein Eisa Omer
Abstract
Chemisorption of hydrogen on transition metals has proven great significance in many industrial treatments and processes such as hydrogen storage, corrosion monitoring and controlling and clean fuel production. The simplest chemisorbed species and ideal system to study is the chemisorption of H atom on surfaces. Molecular dynamic method reporting a quasiclassical simulation of the interaction of H2 with Cu13 and Pd13 clusters was reported in this study. Embedded-atom (EA) mode potential was used to define the geometry of the cluster and LEPS (London-Eyring–Polanyi-Sato) potential energy function describe and the interaction between the molecule and cluster. The dissociation adsorption probability of the molecule on the cluster were considered, the roles of initial rovibrational states of the H2 molecule, and the effect of the change of clusters temperature on dissociation were also examined. It was very clear that from the monitored and plotted data, the reaction cross section increase monotonically with increase of initial rovibrational vi, ji sates in the ranges (v=0, j=0; 3; 5; 10) and (v=1; 3, j=0) and that the vibration effect was exerting more influence than that of the rotational in increasing the reaction cross section. It was also seen that the temperature change in the range (295K-300) did not report a significance change in Hydrogen dissociation. The simplicity of the technique and the applicability to practical make it a powerful study for atomistic studies of dissociation of H2 in metallic clusters.