Sökning: "Aleksandra Vojvodic"

Hittade 3 avhandlingar innehållade orden Aleksandra Vojvodic.

  1. 1. Reactivity of Transition-Metal Compounds from Electronic Structure

    Författare :Aleksandra Vojvodic; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; magnetic edge states; electronic structure; density-functional theory; growth; surface states and resonances; nitrides; density of states; hydrodesulphurisation; sulphides; steam reforming; transition-metal carbides; Bronsted-Evans Polanyi relation; scaling relations; adsorption; descriptor; reactivity; catalysis;

    Sammanfattning : Transition-metal carbides (TMC's), nitrides, and sulfides belong to the class of materials known as transition-metal compounds (TMX's). Besides having intriguing properties, these materials are relevant for, e.g., growth and catalysis. LÄS MER

  3. 2. Towards a Chemisorption Model for Transition-Metal Nitrides and Carbides from Density-Functional Theory: A TiN and TiC Case Study

    Författare :Aleksandra Vojvodic; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Titanium; Titanium nitride; Transition-metal nitrides and carbides;

    Sammanfattning : Since the 1960's, a number of models for chemisorption on metals has beenpresented, most notably the Anderson-Grimley-Newns model for metals and thed-band model of Hammer and Nørskov for transition metals. The intention of this thesis is to explore the adsorption on transition-metal nitrides andcarbides, technologically interesting materials (in, e. LÄS MER

  4. 3. From Molecular Catalysts to Hybrid Electrodes: A Theoretical Guide

    Författare :de Gracia Triviño Juan Angel; Mårten S. G. Ahlquist; Aleksandra Vojvodic; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : The industrial revolution thrived our society to great technological advancement and a shift from an agrarian to an industrial society. Besides this fact, the side effect has been the development of a society highly dependent on energy, and the main sources of energy are based on non-renewable fossil fuels. LÄS MER