Research Fellow in Computational Modelling of Heterogeneous Catalysis (fixed term)

Closing Date
Monday, 31st May 2021
Job Type
£30942 to £40322 per annum (pro-rata if applicable) depending on skills and experience. Salary progression beyond this scale is subject to performance.

Metal Atoms on Surfaces and Interfaces (MASI) is a large-scale multidisciplinary project spearheaded by four UK universities (Nottingham, Cardiff, Cambridge, and Birmingham) simultaneously addressing two grand challenges: sustainable use of metals and low-carbon technologies. The project is motivated by natural (limited resource of critical metals) and anthropogenic (overpopulation, global warming) threats rapidly beginning to impact society. The multidisciplinary holistic research methodology of MASI will stimulate innovation across different sectors and accelerate the translation of fundamental discoveries for clean technologies, thus realising the Productive Nation, Resilient Nation and Healthy Nation EPSRC ambitions.  

The project consists of four interconnected Themes addressing the fundamental aspects of metal nanocluster formation (A), metal-support interactions (B), imaging & analysis of nanocatalysts in action (C) and harnessing their catalytic properties in key reactions, including CO2 valorisation, and ammonia synthesis (D), funded by the EPSRC Programme Grant for a period of five years. 

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 Research Fellow 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 Fellow will become part of the Computational Materials Science group, led by Prof. Elena Besley (

The Research Fellow 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 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 (36.25h per week), fixed-term appointment of 2 years. Job share arrangements may be considered. 

Informal enquiries may be addressed to Prof. Andrei Khlobystov, email: and Prof. Elena Besley, e-mail: Please note that applications sent directly to this email address will not be accepted.

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