This study investigates the effect of commonly used support materials (MgO, C, CeO2) on small gold particles using dispersion corrected density functional theory (DFT-D).

Theory–experiment evidence of continuous hydrogen generation upon N–N splitting and NH2 assisted dehydrogenation of N2H4 catalysed by metallic Ir(111) catalyst.

No abstract

The majority of properties of physical systems and molecules are derived from the character and interaction of their constituent atoms. The symmetry of these interactions provides significant insight into the form and quality of resultant properties such as polarizability, dipole moments, and elasticity. In order to better utilise symmetry as a tool within science, here we introduce four novel methods of symmetry analysis as part of the Irregular Particle Symmetry Analysis software (IPSA). The IPSA software package presents a framework for examining continuous symmetry and group theory under a consistent structure, enabling a unique insight into how the geometric symmetry of atomic structures may be examined and quantified. The methods presented within this paper are practical procedures for characterisation and low-cost additions to existing examinations of materials and molecular properties with a wide range of applications, including areas such as electronic structure estimation, calculation simplification, geometry classification, analysis of dynamics, spectrographic interpretation, and property prediction.

The UK’s ability to prepare and adapt for a secure, safe and sustainable future can only come about through interdisciplinary research into key challenges around adaption and resilience. This panel session will discuss the opportunities and challenges, with a focus on promoting the future research talents in this space.