Neutron powder diffraction – new opportunities in hydrogen location in molecular and materials structure

Abstract

The potential of neutron powder diffraction in the location of hydrogen atoms in molecular materials and inorganic-molecular complexes is reviewed. Advances in instrumentation and data collection techniques that have made this field accessible are reviewed, along with a wide range of applications carried out by our collaboration investigating functional materials, hydrogen-containing minerals and molecular compounds. Some of the limitations in this area, particularly for molecular systems, are also addressed.

• neutron powder diffraction
• hydrogenous materials
• molecular and materials systems
• hydrogen bonding+hydrogen location

Acknowledgements

We thank a range of colleagues who have contributed to this programme, including instrument scientists at ILL and ISIS – Thomas Hansen, Emmanuelle Suard, Richard Ibberson and Ron Smith – a range of academic collaborators for discussions, identification of potential areas of study and synthesizing compounds for study, including Andreas Danopoulos and Holger Kohlmann, and those undergraduate and graduate students who have contributed by preparing samples that have been utilized within this development programme.

Funding

Parts of this work were funded under EPSRC awards EP/E050859, EP/E051049 and EP/I033459. Additional funding and support from STFC and ILL is acknowledged; beamtime and technical support at the neutron facilities have been invaluable in allowing much of this work to be carried out.

Notes on contributors

Prof. Chick Wilson, Chair of Physical Chemistry at the University of Bath, UK, was previously Visiting Professor in Durham and Tennessee, Regius Chair in Chemistry, University of Glasgow, Group Leader for Crystallography at the ISIS Neutron Source and President of the British Crystallographic Association. His research interests include: hydrogen bonding; co-crystallization as a route to new materials; crystallization science, including flow crystallization and self-assembly synthesis; crystal engineering of the organic solid state including polymorphism; dyes and optically active materials; disorder in molecular materials; metastable state materials, and uses of neutron and synchrotron diffraction in chemistry.

Prof. Paul Henry received his BA in Chemistry (1993) and D.Phil. (1997) from the University of Oxford. After a PDRF at Southampton University, UK (1997–2003) he became instrument scientist for D20 at ILL, France (2003–2008), followed by instrument scientist for E9 at the BER-II reactor at the Helmholtz Zentrum Berlin, Germany (2008–2011). In 2011, he joined the European Spallation Source (ESS) as instrument scientist for diffraction to coordinate the design of the powder diffraction instrument suite for ESS. In May 2013, he became Adjunct Professor in Neutron Scattering at Chalmers University of Technology, Gothenburg, Sweden. His research interests lie in the fields of crystallography and instrumentation.

Dr Marc Schmidtmann is currently staff crystallographer at the University of Oldenburg, Germany. Previously, he carried out postdoctoral research in materials chemistry at the University of Liverpool and in the study of hydrogenous molecular systems at the University of Glasgow. Previously, his Ph.D. in structural chemistry from Glasgow followed a period as crystallographer in POM chemistry at the University of Bielefeld.

Dr Valeska Ting was appointed as the University of Bath's Prize Research Fellow in Smart Nanomaterials in 2012. Her research interests lie in the area of sustainable technologies. She is currently exploring the design of new nanomaterials for applications in hydrogen storage, carbon dioxide capture and in catalysis. She is also interested in the development of in situ neutron scattering techniques for uncovering new information on the behaviour of hydrogen contained in nanoporous hydrogen storage materials.

Edward Williams was born in Aberystwyth, UK in 1987. He completed his MChem in Chemistry with Mathematics in 2009 at the University of Southampton. He went on to study for a Ph.D., again at the University of Southampton 2009–2013, investigating the behaviour of hydrogen within naturally occurring minerals, and the production of novel transition metal phosphate materials. Interests include inorganic chemistry, materials chemistry and crystallography of natural minerals.

Prof. Mark Weller is currently Professor of Energy Materials at the University of Bath, UK. His research interests cover a wide range of synthetic and structural materials chemistry in areas, such as zeolites, rechargeable battery materials, specialist pigments and materials for harvesting sunlight. He also has an active interest in structural mineralogy and the potential of developing sustainable functional materials from naturally occurring minerals.