A5084825721- Ionic liquids properties and applications
- MXene and MAX Phase Materials
- CO2 Reduction Techniques and Catalysts
- 2D Materials and Applications
- Graphene research and applications
- Advanced Memory and Neural Computing
- Electrocatalysts for Energy Conversion
- Advanced Thermoelectric Materials and Devices
Nanyang Technological University
2023-2024
Abstract MXenes, which are graphene-like two-dimensional transition metal carbides and nitrides, have tunable compositions exhibit rich surface chemistry. This compositional flexibility has resulted in exquisitely electronic, optical, mechanical properties leading to the applications of MXenes catalysis, electronics, energy storage. The work function is an important fundamental property that dictates suitability for these applications. We present a series machine learning models predict...
We postulate generalized principles for determining catalytic descriptors like the adsorption energy of CO*, across interfacial active sites gold catalysts having varying coordination numbers and differing proximity to support. These are derived using Density Functional Theory (DFT) calculations, linear scaling relationships, an electronic structure analysis. Considered supports include two-dimensional (2D) three-dimensional (3D) carbides nitrides, doped MgO, MoS2. show that stability atoms,...
Sulfide-derived catalysts tend to be more selective HCOO − with suppression of CO production. We found that sulfur-doped Cu–Sb breaks the trend improved selectivity.