Can we use the H-H stretch of adsorbed dihydrogen to characterise materials?

DOI

The use of the J 0-to-1 rotational transition of dihydrogen has been extensively used to characterise the state if hydrogen in and on materials. The disadvantage of studying the rotational transition is that it is very difficult to model. These difficulties could be reduced by studying the fundamental stretch vibration at 4161 cm-1, because the calculation is now a conventional ab initio lattice dynamics problem, which are tractable with CASTEP. It is proposed to study the metal organic framework materials Cu-BTC and Fe-BTC using both the H–H stretch at ~4100 cm-1 and the J 0-to-1 rotational line at 120 cm-1. Parahydrogen will be used to both simplify the spectra and increase the signal.

Identifier
DOI https://doi.org/10.5286/ISIS.E.90617454
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/90617454
Provenance
Creator Professor Stewart Parker
Publisher ISIS Neutron and Muon Source
Publication Year 2021
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences
Temporal Coverage Begin 2018-03-19T01:00:00Z
Temporal Coverage End 2018-03-23T08:37:26Z