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Photoelectron spectroscopic and theoretical study of the [HPd(η<sup>2</sup>-H<sub>2</sub>)]<sup>−</sup> cluster anion

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

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ZHANG, 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. 143(9), 094307. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4929998

@article{Zhang2015-09-07Photo-33407, title={Photoelectron spectroscopic and theoretical study of the [HPd(η2-H2)] cluster anion}, year={2015}, doi={10.1063/1.4929998}, 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} }

Anion photoelectron spectroscopic and theoretical studies were conducted for the PdH<sup>−</sup> and PdH<sup>−</sup><sub>3</sub> cluster anions. Experimentally observed electron affinities and vertical detachment energies agree well with theoretical predictions. The PdH<sup>−</sup><sub>3</sub> anionic complex is made up of a PdH<sup>−</sup> sub-anion ligated by a H<sub>2</sub> molecule, in which the H–H bond is lengthened compared to free H<sub>2</sub>. Detailed molecular orbital analysis of PdH<sup>−</sup>, H<sub>2</sub>, and PdH<sup>−</sup><sub>3</sub> reveals that back donation from a d-type orbital of PdH<sup>−</sup> to the σ* orbital of H<sub>2</sub> causes the H–H elongation, and hence, its activation. The H<sub>2</sub> binding energy to PdH<sup>−</sup> 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. Ganteför, Gerd 2016-03-22T14:46:23Z eng Alexandrova, Anastassia Bowen, Kit H Ganteför, Gerd Zhang, Xinxing 2016-03-22T14:46:23Z Zhang, Xinxing Robinson, Paul J Robinson, Paul J 2015-09-07 Alexandrova, Anastassia Bowen, Kit H Photoelectron spectroscopic and theoretical study of the [HPd(η<sup>2</sup>-H<sub>2</sub>)]<sup>−</sup> cluster anion

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