Join us at the Research Complex in Harwell, or online, on the 10th April for a workshop hosted by the UK Catalysis Hub focused on x-ray spectroscopy simulation for understanding catalysis.
As experimental spectroscopic measurements become more advanced and complex, including measurements under operando conditions, interpreting spectra requires closer integration between experiment and theory. Theoretical simulation offers powerful tools to move beyond qualitative interpretation of data and a fuller understanding of the electronic and structural properties of catalysts in contemporary reactions. However, challenges remain in modelling complex systems and integration with experimental work.
This one-day event is designed to bring together computational and experimental researchers to discuss current capabilities, identify gaps and define priorities for integrating simulation and spectroscopic measurements of catalytic systems. Through a series of short talks and discussion, we aim build new collaborations and develop jointly designed project concepts.
Speakers include:
Dr. Simon Kondrat, Loughborough University
Dr. Michael Baker, University of Manchester
Dr. Joshua Elliott, Diamond Light Source
Prof. Dr. Frank de Groot, Utrecht University - Theory & simulations of XAS, XPS and RIXS
Dr. Luke Higgins, Diamond Light Source
Dr. Mark Isaacs, University College London
Dr. Liqun Kang, Max Planck Institute for Chemical Energy Conversion - Seeing Surface Species Differently: A New Operando Picture of Ammonia Decomposition Catalysts
Prof. Anna Regoutz, University of Oxford - X-ray photoelectron spectroscopy - progress and challenges for electronic structure theory
Prof. Sven Schroeder, University of Leeds (remote) - XAS as Process Analytical Technology (PAT): Towards Real-Time Online XANES/NEXAFS Analysis
Lunch will be served. Please let us know if you have any dietary requirements.
Register for free at https://www.eventbrite.co.uk/e/uk-catalysis-hub-xanes-simulation-for-characterisation-workshop-tickets-1983248444485?aff=oddtdtcreator&_gl=1%2Amqnd9m%2A_up%2AMQ..%2A_ga%2ANzI4NTk0MDk5LjE3NzEzMzg3MjI.%2A_ga_TQVES5V6SH%2AczE3NzEzMzg3MjIkbzEkZzEkdDE3NzEzMzg3NDEkajQxJGwwJGgw
