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Photoelectron spectroscopic and theoretical study of the [HPd(η2-H2)]− cluster anion

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2015

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Zhang, Xinxing
Robinson, Paul J
Alexandrova, Anastassia
Bowen, Kit H

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https://doi.org/10.1063/1.4929998
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The Journal of Chemical Physics. 2015, 143(9), 094307. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4929998

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Anion photoelectron spectroscopic and theoretical studies were conducted for the PdH− and PdH−3 cluster anions. Experimentally observed electron affinities and vertical detachment energies agree well with theoretical predictions. The PdH−3 anionic complex is made up of a PdH− sub-anion ligated by a H2 molecule, in which the H–H bond is lengthened compared to free H2. Detailed molecular orbital analysis of PdH−, H2, and PdH−3 reveals that back donation from a d-type orbital of PdH− to the σ* orbital of H2 causes the H–H elongation, and hence, its activation. The H2 binding energy to PdH− is calculated to be 89.2 kJ/mol, which is even higher than that between CO and Pd. The unusually high binding energy as well as the H–H bond activation may have practical applications, e.g., hydrogen storage and catalysis.

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ISO 690ZHANG, Xinxing, Paul J ROBINSON, Gerd GANTEFÖR, Anastassia ALEXANDROVA, Kit H BOWEN, 2015. Photoelectron spectroscopic and theoretical study of the [HPd(η2-H2)]− cluster anion. In: The Journal of Chemical Physics. 2015, 143(9), 094307. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4929998
BibTex
@article{Zhang2015-09-07Photo-33407,
  year={2015},
  doi={10.1063/1.4929998},
  title={Photoelectron spectroscopic and theoretical study of the [HPd(η<sup>2</sup>-H<sub>2</sub>)]<sup>−</sup> cluster anion},
  number={9},
  volume={143},
  issn={0021-9606},
  journal={The Journal of Chemical Physics},
  author={Zhang, Xinxing and Robinson, Paul J and Ganteför, Gerd and Alexandrova, Anastassia and Bowen, Kit H},
  note={Article Number: 094307}
}
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    <dcterms:title>Photoelectron spectroscopic and theoretical study of the [HPd(η&lt;sup&gt;2&lt;/sup&gt;-H&lt;sub&gt;2&lt;/sub&gt;)]&lt;sup&gt;−&lt;/sup&gt; cluster anion</dcterms:title>
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    <dcterms:abstract xml:lang="eng">Anion photoelectron spectroscopic and theoretical studies were conducted for the PdH&lt;sup&gt;−&lt;/sup&gt; and PdH&lt;sup&gt;−&lt;/sup&gt;&lt;sub&gt;3&lt;/sub&gt; cluster anions. Experimentally observed electron affinities and vertical detachment energies agree well with theoretical predictions. The PdH&lt;sup&gt;−&lt;/sup&gt;&lt;sub&gt;3&lt;/sub&gt; anionic complex is made up of a PdH&lt;sup&gt;−&lt;/sup&gt; sub-anion ligated by a H&lt;sub&gt;2&lt;/sub&gt; molecule, in which the H–H bond is lengthened compared to free H&lt;sub&gt;2&lt;/sub&gt;. Detailed molecular orbital analysis of PdH&lt;sup&gt;−&lt;/sup&gt;, H&lt;sub&gt;2&lt;/sub&gt;, and PdH&lt;sup&gt;−&lt;/sup&gt;&lt;sub&gt;3&lt;/sub&gt; reveals that back donation from a d-type orbital of PdH&lt;sup&gt;−&lt;/sup&gt; to the σ* orbital of H&lt;sub&gt;2&lt;/sub&gt; causes the H–H elongation, and hence, its activation. The H&lt;sub&gt;2&lt;/sub&gt; binding energy to PdH&lt;sup&gt;−&lt;/sup&gt; is calculated to be 89.2 kJ/mol, which is even higher than that between CO and Pd. The unusually high binding energy as well as the H–H bond activation may have practical applications, e.g., hydrogen storage and catalysis.</dcterms:abstract>
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