Modelling of molecular adsorption at surfaces of 3D and 2D materials
Lead Research Organisation:
University College London
Department Name: London Centre for Nanotechnology
Abstract
The project will involve quantum-mechanical and classical molecular dynamics simulations of surfaces of 3D (TiO2, SiO2) and 2D materials, such as black Phosphorus, h-BN and others, their interaction with gas molecules, the effects of electron irradiation on the structure of materials, and reactions at surfaces. It will focus on the understanding the mechanisms of the molecule-surface interactions and molecular self-assembly at surfaces. The project is aligned with an extensive research program on investigation of the properties of 2D materials in collaborations with the scanning probe experiments at LCN and the Tel Aviv University as well as high resolution STEM experiments at NUS, Singapore and electrical measurements in Soochow University, China. The results will be important for our understanding of performance of these materials in sensors and nano-electronic devices.
Organisations
People |
ORCID iD |
| Alexander Shluger (Primary Supervisor) | |
| Laura Hargreaves (Student) |
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/N509577/1 | 01/10/2016 | 24/03/2022 | |||
| 2055254 | Studentship | EP/N509577/1 | 01/10/2018 | 30/12/2022 | Laura Hargreaves |
| EP/R513143/1 | 01/10/2018 | 30/09/2023 | |||
| 2055254 | Studentship | EP/R513143/1 | 01/10/2018 | 30/12/2022 | Laura Hargreaves |
| Description | The work performed so far concerns the modelling of small molecules on oxide surfaces. The first part of this study has investigated the adsorption of organic molecules on rutile titania surfaces. Computational calculations known as Density Functional Theory, were performed to model the adsorption of small molecules on rutile titania surfaces. The results were used to complement previous experimental findings. This work is currently in the submission process. In a related project, calculations were performed using an approximate computational method to compare results that were previously obtained using DFT. The outcomes of this project had shown that this more approximate method may be used as a complementary tool to study adsorption of molecules on titania surfaces. This work is ongoing. The second part of the study is on going and concerns the adsorption of small molecules on silica surfaces for applications in volatile gas sensing. This work is ongoing and therefore it is too early to conclude any outcomes. |
| Exploitation Route | Development of rutile titania devices for use in catalysis and solar energy devices. It is too early to tell the impact of the work. |
| Sectors | Electronics,Energy |