The Influence of Adsorbate-Adsorbate Interactions on the Dynamics of Interfacial Hydrogen

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Jimmie Doll from Brown University and David Freeman from University of Rhode Island are supported by a grant from the Theoretical and Computational Chemistry Program to continue their research on the influence of adsorbate-adsorbate interactions on the dynamics of interfacial hydrogen. Doll and Freeman have developed a dynamical path integral theory for adsorbate vibrational lineshapes and applied it to studies of Hydrogen adsorbed on various metal surfaces such as Ni(111). Results using the embedded atom model have been used to elucidate experimental results obtained from vibrational spectroscopy. The current research program builds upon these results by improving upon the interaction potentials through the use of ab initio electronic structure calculations. The embedded cluster methods developed by Whitten and coworkers at North Carolina State University will be employed to develop more realistic ab initio interaction potentials for use in the dynamical path integral calculations. Applications will include studies of Hydrogen on Ni(111), Ni(110), Cu(110) and W(110) as well as delocalization of hydrogen adsorption on Ni, Cu and W clusters. The calculations will be used to interpret experimental data obtained by Peter Weber of Brown University. Hydrogen storage in metals and hydrogen embrittlement are important technological problems. The fundamental work of Doll and Freeman has a very good probability of providing significant theoretical insights into a molecular based understanding of these phenomena.