Research Associate/Fellow in Computational Modelling of Heterogeneous Catalysis at University of Nottingham

The Metal Atoms on Surfaces and Interfaces (MASI) programme is a comprehensive, interdisciplinary initiative spearheaded by Nottingham and collaborating with three other UK Universities (Cardiff, Cambridge, and Birmingham). By leveraging the distinctive traits and unique possibilities of individual metal atoms and metal nanoclusters (of single or multiple species), MASI aims to tackle urgent worldwide concerns such as sustainability, energy conservation, carbon dioxide utilisation, and the transition towards a circular economy. MASI’s integrated research approach is fostering creativity and advancements across various industries, hastening the application of fundamental findings towards cleaner technologies.

 The project consists of four Themes addressing:

  • fundamental aspects of metal nanocluster formation (A),
  • metal-support interactions (B), 
  • imaging & analysis of nanocatalysts in action (C),
  • and harnessing their catalytic/electrocatalytic properties in key reactionsincluding CO2 electroreduction and hydrogen generation by electrolysis (D)

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We seek to appoint an innovative computational chemist with a broad range of experience in ab initio codes, data acquisition, and data analysis methodologies who will join the multidisciplinary MASI team. The post holder will be appointed for two years and will bring expertise in computational modelling of heterogeneous catalysts, including interactions and bonding of small molecules (e.g. CO2, H2, N2) with metal nanoclusters and chemical reactions on metals and hybrid interfaces. The Research Associate/Fellow will become part of the Computational Materials Science group, led by Prof. Elena Besley (

The post holder is expected to use high-performance computing to simulate interfacial chemical reactions and transport phenomena focusing on catalytic activity and selectivity of different metal nanoclusters in a range of chemical reactions. PhD (or close to completion) in Chemistry, Physics, Chemical Engineering, or related field; knowledge of the concepts of density functional theory and first-principles molecular dynamics simulations; experience in the application of first-principles simulations to heterogeneous catalysis and complex reactive interfaces involving metal nanoclusters are essential.

This is a full-time (36.25 hours), fixed-term post for 24 months. 

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