Search for dissertations about: "Jolla Kullgren"

Found 3 swedish dissertations containing the words Jolla Kullgren.

  2. 1. Oxygen Vacancy Chemistry in Ceria

    Author : Jolla Kullgren; Kersti Hermansson; Shluger Alex; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Ceria; Density Functional Theory; Oxygen storage; Nano crystals; Sulfur poisoning; Chemistry with specialization in Inorganic Chemistry; Kemi med inriktning mot oorganisk kemi;

    Abstract : Cerium(IV) oxide (CeO2), ceria, is an active metal oxide used in solid oxide fuel cells and for the purification of exhaust gases in vehicle emissions control. Behind these technically important applications of ceria lies one overriding feature, namely ceria's exceptional reduction-oxidation properties. READ MORE

  4. 2. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides

    Author : Akshay Krishna Ammothum Kandy; Peter Broqvist; Jolla Kullgren; Eddie Wadbro; Ben Hourahine; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Force fields; Electronic structure calculations; CCS; DFTB; CCS Q; repulsive fitting; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Abstract : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. READ MORE

  5. 3. Transition metal and alloy catalysts in the light of computational materials modelling

    Author : Ageo Meier de Andrade; Peter Broqvist; Jolla Kullgren; Elsebeth Schröder; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; dispersion corrections; density functional analysis; transition metal; alloys; work function; lignin valorization; keto-enol tautomerization; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Abstract : This thesis is built around two pillars. One is heterogeneous catalysis in the broader context of green chemistry. The focus here is on identifying catalytically active materials suitable for the valorization of renewable feedstocks. READ MORE