Photoelectron spectroscopic and theoretical study of the [HPd(η(2)-H2)](-) cluster anion

The Journal of Chemical Physics
Xinxing ZhangK H Bowen

Abstract

Anion photoelectron spectroscopic and theoretical studies were conducted for the PdH(-) and PdH3 (-) cluster anions. Experimentally observed electron affinities and vertical detachment energies agree well with theoretical predictions. The PdH3 (-) 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 PdH3 (-) 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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Citations

Jun 17, 2016·The Journal of Chemical Physics·Xinxing Zhang, Kit Bowen
Aug 22, 2016·The Journal of Chemical Physics·Xinxing ZhangKit Bowen
Oct 27, 2016·The Journal of Chemical Physics·Xinxing ZhangKit H Bowen
Nov 10, 2015·The Journal of Chemical Physics·Xinxing ZhangKit H Bowen
Jul 5, 2016·Physical Chemistry Chemical Physics : PCCP·Xinxing ZhangKit Bowen
Apr 11, 2019·Angewandte Chemie·Gaoxiang LiuKit H Bowen
Jun 6, 2017·Physical Chemistry Chemical Physics : PCCP·Xinxing ZhangKit H Bowen
Sep 2, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Wei WangXinxing Zhang
Nov 29, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mary MarshallXinxing Zhang
Feb 24, 2021·The Journal of Physical Chemistry. a·Gaoxiang LiuKit H Bowen
Jul 10, 2021·The Journal of Chemical Physics·Jarrett L MasonCaroline Chick Jarrold
Apr 7, 2020·Journal of the American Chemical Society·Gaoxiang LiuKit Hansell Bowen
Feb 10, 2017·The Journal of Physical Chemistry. a·Paul J RobinsonAnastassia N Alexandrova

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