Sökning: "Rajeev Ahuja"
Visar resultat 1 - 5 av 37 avhandlingar innehållade orden Rajeev Ahuja.
Sammanfattning : In this thesis I have studied some problems of condensed matter at high pressures and temperatures by means of numerical simulations based on Density Functional Theory (DFT).The stability of MgCO3 and CaCO3 carbonates at the Earth's mantle conditions may play an important role in the global carbon cycle through the subduction of the oceanic crust. LÄS MER
2. Energy Storage Materials: Insights From ab Initio Theory : Diffusion, Structure, Thermodynamics and Design
Sammanfattning : The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. LÄS MER
Sammanfattning : In this Ph.D. thesis, ab initio density functional theory along with molecular dynamics and global optimization methods are used to unveil and understand the structures and properties of energy relevant materials. In this connection, the following applications are considered: i. LÄS MER
4. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure
Sammanfattning : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. LÄS MER
5. Atomic Scale Modelling in Photoelectrocatalysis : Towards the Development of Efficient Materials for Solar Fuel Production
Sammanfattning : Using sunlight to produce valuable chemicals has been pointed out as an interesting alternative to deal with the well-known environmental problem related to the use of fossil fuels for energy generation. Thus, it is crucial for this field the development of novel photocatalysts that could drive the uphill reactions with high efficiency while presenting low price and toxicity. LÄS MER