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Thursday 21 March 2019

Quantum chemical investigation of H2 molecule dissociation
on palladium clusters

Matsura V.A. (1), Panina N.S. (1), Ukraintsev V.B. (1),
Shpachenko A.P. (1), Platonov V.V.(2), Tatsenko O.M. (2), Panin A.I.(This email address is being protected from spambots. You need JavaScript enabled to view it.) (3)
(1) St.Petersburg State Technological Institute (Technical University),
(2) Russian Federation Nuclear Center, All-Russian Scientific Investigation Institute of Experimental
Physics, Sarov, (3) St.Petersburg State University

On the base of data obtained by quantum chemical calculations it is shown that technically relatively
simple DFT approach in B3LYP/HW version may be used as the main working tool to study processes with
participation of palladium clusters. A mechanism of reaction of Pdn clusters with hydrogen molecule is
suggested: the catalytic center of elementary act of this process is one of the cluster vertices; "spreading" of
hydrogen atoms along the edges of cluster leads to formation of stable complex PdnH2 with essential energy
gain in the case of the singlet channel. With such a mechanism the cluster size till a certain moment should
not influence the reaction under consideration and, when modeling processes with large clusters, it is possible
to consider relatively small regions on their surfaces.