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Full-Text Articles in Nanoscience and Nanotechnology
Computational Rational Design Of Electrocatalysts For Electrochemical Ammonia And Hydrogen Synthesis, Akash Jain
Computational Rational Design Of Electrocatalysts For Electrochemical Ammonia And Hydrogen Synthesis, Akash Jain
Doctoral Dissertations
The electrochemical hydrogen evolution reaction (HER) and nitrogen reduction reaction (NRR) offer fossil-fuel-free routes for hydrogen and ammonia synthesis, respectively. However, currently, both processes lack suitable electrocatalysts for practical applications. Thus, this dissertation focuses on the computational rational design of HER and NRR electrocatalysts. HER is most efficiently catalyzed by platinum (Pt), which is expensive. To reduce the catalyst cost, we investigate core-shell nanoparticles of inexpensive tungsten-carbide (WC) and Pt (WC@Pt). Using first-principles density functional theory (DFT) calculations, we compare the suitability of two WC phases, α-WC and β-WC as support materials for Pt overlayers. We dope WC with titanium …
Modeling Of Nanoscale Transport In Mesoporous Membranes, Ashutosh Rathi
Modeling Of Nanoscale Transport In Mesoporous Membranes, Ashutosh Rathi
Doctoral Dissertations
Mesoporous membranes with pore sizes in the range 2-50 nm provide an energy efficient alternative for separation of mixtures such as CO2 from stack effluents and volatile organic compounds (VOC) from air. Transport mechanisms such as capillary condensation, Knudsen diffusion and surface adsorption help in enrichment of a more condensable component based on the bulk mixture thermodynamics, surface chemistry and geometry of the mesopores. Despite the progress in synthesis techniques, design of better mesoporous materials for targeted separations is still a challenge due to the absence of clear design rules. Modeling techniques can be used to quantify the relevant …