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First Principal Simulation of Palladium Nanocatalysts Surfaces

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Abstract

Palladium nanocatalysts are widely used in a number of industrially relevant hydrogenation reactions. Understanding the processes that occur at the surface of the catalysts during these reactions is a problem of high scientific and industrial importance. This work is devoted to the theoretical study of atomic and electronic structure of palladium (111) and (100) surfaces, and the structures of a series of hydrocarbon, which are potential intermediates of ethylene and acetylene hydrogenation/dehydrogenation reactions. It was found that in (111) surface after geometry relaxation, interplanar distances at the surface are bigger than those in the bulk, while the opposite effect is observed for (100) surface. It was shows that the above effect is reproduced in both Projector Augmented Wave method and with using Slater Type Orbitals. The effect is stronger in Generalized Gradient Approximation than in Local Density Approximation. On the obtained surfaces, 11 hydrocarbon molecules and radicals were relaxed and the probably of their formation at different surfaces was estimated. The obtained results provide important insights on the fundamental processes of hydrocarbon adsorption on palladium nanoparticles.

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FUNDING

The study was carried out with financial support from the Ministry of Science and Higher Education of the Russian Federation within the framework of the state assignment in the science field no. 0852-2020-0019.

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Authors and Affiliations

  1. The Smart Materials Research Institute, Southern Federal University, 344090, Rostov-on-Don, Russia

    A. Yu. Pnevskaya, E. G. Kozyr, B. J. F. Al-Jaf & O. A. Usoltsev

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  1. A. Yu. Pnevskaya
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  2. E. G. Kozyr
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  3. B. J. F. Al-Jaf
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  4. O. A. Usoltsev
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Correspondence to O. A. Usoltsev.

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Pnevskaya, A.Y., Kozyr, E.G., Al-Jaf, B.J. et al. First Principal Simulation of Palladium Nanocatalysts Surfaces. J. Surf. Investig. 15, 1270–1277 (2021). https://doi.org/10.1134/S102745102106015X

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