ARCHER2 Calendar November 2025

Characterisation of the electron distribution of 2D materials and their adsorbates

Dr Zhongze Bai, Mechanical Engineering, University College London

Electron Localization Function (ELF) and Charge Density Difference (CDD) are important tools in quantum chemistry to analyse electron distribution, bonding properties and intermolecular interactions, which aid in studying chemical reactions, material properties, and electronic stability. In our work, we carried out electronic analysis for CuNC-4-pyridine (a Cu-base single-atom catalyst) with and without COOH adsorption (one of the key intermediates during CO2 electroreduction). In detail, ELF and CDD analysis present the bonding nature of CuNC-4-pyridine. And CDD of adsorbed COOH on CuNC-4-pyridine is used to reveal the CO2 reduction characteristics on CuNC-4-pyridine at the electronic level. Such information is helpful for understanding electronic structures, bonding and reactivity of CuNC-4-pyridine, providing valuable insights for catalyst design, reaction mechanisms, determination of the stability of catalysts and selection of the adsorption sites for intermediates. The quantum chemical calculations were performed on ARCHER2.

This image was published on the November page of the ARCHER2 2025 printed calendar.