Sökning: "Puru Jena"

Hittade 2 avhandlingar innehållade orden Puru Jena.

  1. 1. Atomic Scale Design of Clean Energy Materials : Efficient Solar Energy Conversion and Gas Sensing

    Författare :Jawad Nisar; Rajeev Ahuja; Puru Jena; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Photocatalysts; Band gap narrowing; Water dissociation; Density functional theory; Gas sensing; Kaolinite; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : The focus of this doctoral thesis is the atomic level design of photocatalysts and gas sensing materials. The band gap narrowing in the metal oxides for the visible-light driven photocatalyst as well as the interaction of water and gas molecules on the reactive surfaces of metal oxides and the electronic structure of kaolinite has been studied by the state-of-art calculations. LÄS MER

  3. 2. Computational Studies of Hydrogen Storage Materials : Physisorbed and Chemisorbed  Systems

    Författare :Pornjuk Srepusharawoot; Rajeev Ahuja; Puru Jena; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Ab initio molecular dynamics; Ab initio random structure searching; Hydrogen storage materials; Alkaline earth dicarbide; Condensed matter physics; Kondenserade materiens fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : This thesis deals with first-principles calculations based on density functional theory to investigate hydrogen storage related properties in various high-surface area materials and the ground state crystal structures in alkaline earth dicarbide systems. High-surface area materials have been shown to be very promising for hydrogen storage applications owing to them containing numerous hydrogen adsorption sites and good kinetics for adsorption/desorption. LÄS MER