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Szarek P, Urakami K, Zhou C, et al. On reversible bonding of hydrogen molecules on platinum clusters. J Chem Phys. 2009;130(8):084111doi: 10.1063/1.3072369.
Szarek, P., Urakami, K., Zhou, C., Cheng, H., & Tachibana, A. (2009). On reversible bonding of hydrogen molecules on platinum clusters. The Journal of chemical physics, 130(8), 084111. https://doi.org/10.1063/1.3072369
Szarek, Paweł, et al. "On reversible bonding of hydrogen molecules on platinum clusters." The Journal of chemical physics vol. 130,8 (2009): 084111. doi: https://doi.org/10.1063/1.3072369
Szarek P, Urakami K, Zhou C, Cheng H, Tachibana A. On reversible bonding of hydrogen molecules on platinum clusters. J Chem Phys. 2009 Feb 28;130(8):084111. doi: 10.1063/1.3072369. PMID: 19256601.
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J Chem Phys. 2009 Feb 28;130(8):084111. doi: 10.1063/1.3072369.

On reversible bonding of hydrogen molecules on platinum clusters.

The Journal of chemical physics

Paweł Szarek, Kousuke Urakami, Chenggang Zhou, Hansong Cheng, Akitomo Tachibana

Affiliations

  1. Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan.

PMID: 19256601 DOI: 10.1063/1.3072369

Abstract

The local reactivity of hydrogenated platinum clusters (Pt clusters) has been studied using the regional density functional theory method. We observed that antibond orbitals constitute the preferable binding site for hydrogen molecules H(2). Those sites are characterized by lowered electronic chemical potential and strong directionality and exhibit electrophilic nature. The platinum-dihydrogen (Pt-H(2)) sigma complexes were formed only by occupation of the lowest electronic chemical potential sites associated with Pt-H antibonds (sigma(PtH) ( *)) in saturated platinum clusters. The formation of sigma complexes caused mutual stabilization with the trans Pt-H bond. Such activated H(2) molecules on Pt clusters in a sense resemble heme-oxygen (heme-O(2)) complex with interaction strength greater than physisorption or hydrogen bonding but below chemisorption strength.

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