Modelling of molecular adsorption at surfaces of 3D and 2D materials

3D 和 2D 材料表面的分子吸附建模

• 批准号: 2055254
• 金额: --
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2055254
• 关键词: Modelling; molecular; adsorption; surfaces; 3D

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.

该项目将涉及3D（TiO 2，SiO2）和2D材料（如黑磷，h-BN等）表面的量子力学和经典分子动力学模拟，它们与气体分子的相互作用，电子辐照对材料结构的影响以及表面反应。本课程将着重于了解分子与表面的相互作用和分子在表面的自组装机制。该项目与LCN和特拉维夫大学的扫描探针实验以及新加坡NUS的高分辨率STEM实验和中国苏州大学的电气测量合作，对二维材料的性质进行了广泛的研究。这些结果对于我们理解这些材料在传感器和纳米电子器件中的性能具有重要意义。

项目成果

Ultrasensitive hydrogen detection by electrostatically formed silicon nanowire decorated by palladium nanoparticles

• DOI: 10.1016/j.snb.2021.130509
• 发表时间: 2021-11
• 期刊: Sensors and Actuators B-chemical
• 影响因子: 8.4
• 作者: A. Mukherjee;Mohamad Gnaim;Idan Shem Tov;Laura Hargreaves;J. Hayon;A. Shluger;Y. Rosenwaks