Photoelectron spectroscopic and theoretical study of the [HPd(η2-H2)]− cluster anion
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 04, 2015
- Source ID
- 10.1063/1.4929998
Entities
People
- Anastassia N. Alexandrova
- Gerd Ganteför
- Kit H Bowen
- Paul J. Robinson
- Xinxing Zhang
Organizations
- Air Force Office of Scientific Research
- California NanoSystems Institute
- Johns Hopkins University
- University of California, Los Angeles