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Computational study of the adsorption of molecular hydrogen on PdAg, PdAu, PtAg, and PtAu dimers

Reaction Kinetics, Mechanisms and Catalysis
Volume/Issue:
Volume 102: Issue 1
DOI:
https://doi.org/10.1007/s11144-010-0261-4
Author: Piotr Matczak

, d NN ; adsorption energy, E ; and atomic charges from the Mulliken population analysis, q

Open access

Theoretical study of the interaction of simple molecules such as H2, C2H2, and C2H4 with Pd–Pb catalysts

Reaction Kinetics, Mechanisms and Catalysis
Volume/Issue:
Volume 105: Issue 2
DOI:
https://doi.org/10.1007/s11144-011-0384-2
Author: Piotr Matczak

Mulliken overlap populations of the clusters with the adsorbates were employed to determine the crystal orbital overlap population (COOP) [ 58 ]. DOS and COOP spectra were plotted using Gaussian curves with the full width at half-minimum arbitrarily equal

Open access