A5034873885- Ammonia Synthesis and Nitrogen Reduction
- Catalytic Processes in Materials Science
- Hydrogen Storage and Materials
- Inorganic Chemistry and Materials
University of Kaiserslautern
2021
Infrared photodissociation (IR-PD) spectra of iron cluster dinitrogen adsorbate complexes [Fen(N2)m]+ for n = 8-20 reveal slightly redshifted IR active bands in the region 2200-2340 cm-1. These mostly relate to stretching vibrations end-on coordinated N2 chromophores, a μ1,end binding motif. Density Functional Theory (DFT) modeling and detailed analysis 13 are consistent with an icosahedral Fe13+ core structure. The first shell closure at (n,m) (13,12)-as recognized by accompanying paper on...
We investigate small tantalum clusters Tan+, n = 2–4, for their capability to cleave N2 adsorption spontaneously. utilize infrared photon dissociation (IR-PD) spectroscopy of isolated and size selected under cryogenic conditions within a buffer gas filled ion trap, we augment our experiments by quantum chemical simulations (at DFT level). All Tan+ clusters, seem efficiently. confirm extend previous study ambient on Ta2+ cluster [Geng et al., Proc. Natl. Acad. Sci. U. S. A. 115, 11680–11687...
We present a study of stepwise cryogenic N2 adsorption on size-selected Fen+ (n = 8-20) clusters within hexapole collision cell held at T 21-28 K. The stoichiometries the observed limits and kinetic fits uptake reveal cluster size-dependent variations that characterize four structural regions. Exploratory density functional theory studies support tentative assignment in terms icosahedral, hexagonal antiprismatic, closely packed motifs. There are three particularly noteworthy cases, Fe13+...