In this work the sequential H2 dissociation from the surface of a Pd13H24 cluster is systematicallystudied by the ab initio molecular dynamics (AIMD) at the DFT level. AIMD simulation islaunched by preparing initial values of momenta of all nuclei in the model corresponds to atemperature in the range of 0 � 1700 K. AIMD provides the trajectories of all the atoms in thecluster. Thermal motion of nuclei is responsible for a sequential H2 desorption from the clustersurface. Modifications of the total charge of the model is found to affect surface desorption ofhydrogen. A desorption rate of H2 molecule on both neutral and charged Pd13H24 clusters arecompared to the data of Pt13H24 cluster. The H2 desorption energy on all the investigated clusters are also determined. [1] Meng, Q., Yao, G., Kilin, D., Anions vs. Cations of Pt13H24 Cluster Models: Ab Initio Molecular Dynamics Investigation of Electronic Properties and Photocatalytic Activity, American Chemical Society Symposium Series, vol. 1140, p. 173�185 (2013).[2] Meng, Q., May, P., Berry, M. T., Kilin, D., Sequential hydrogen dissociation from a charged Pt13H24 cluster modeled by ab initio molecular dynamics, International Journal of Quantum Chemistry, vol. 112, iss. 24, p. 3896�3903 (2012).

Ab initio molecular dynamics study of proton reduction reacton at charged metal nanoparticles: Platimum vs. palladium

247th National Meeting (2014)

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