Browsing Materials Research Centre (MRC) by Subject "Catalysis"
Now showing items 1-3 of 3
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Accelerated Search of Catalysts Using Density Functional Theory and Machine Learning
The need for clean and renewable energy resources has propelled the interest in designing new catalysts producing energy from renewable resources and alternate cleaner fuels such as hydrogen, methane, ammonia, ethylene, ... -
Computational Modeling of two Dimensional Heterostructures for Optoelectronic and Catalytic Applications
Two-dimensional van der Waals (2D-vdW) materials have attracted significant attention for their unique and excellent properties. The properties of the 2D-vdW materials can be precisely engineered using various techniques ... -
Tuning Properties of Heterogeneous Catalysts using First Principles and Machine Learning
The surface-to-volume ratio plays a crucial role in determining the catalytic performance of heterogeneous catalysts by influencing surface energy, reactivity, and stability. This thesis systematically explores how tuning ...