Work

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

Year: 2015

Type: article

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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4929998

Authors: Xinxing Zhang, Paul J. Robinson, Gerd Ganteför, Anastassia Alexandrova, Kit H. Bowen

Institutions: Johns Hopkins University, University of California, Los Angeles, California NanoSystems Institute

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: Air Force Office of Scientific Research

Awards: G1523888516, G4321995552, G6071252945, G7439031844, G7830320759