Sökning: "Mo6S8 cluster"

Hittade 2 avhandlingar innehållade orden Mo6S8 cluster.

  1. 1. Partial methane oxidation from electronic structure calculations

    Författare :Adam Arvidsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; ZSM-5 zeolite; density functional theory; microkinetic modelling; Mo6S8 cluster; partial methane oxidation;

    Sammanfattning : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. LÄS MER

  3. 2. Partial methane oxidation: insights from first principles and micro-kinetics calculations

    Författare :Adam Arvidsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; zeolite acidity; zeolites; density functional theory; microkinetic modelling; molybdenum sulfide cluster; partial methane oxidation;

    Sammanfattning : Partial methane oxidation is a much-desired reaction with some intriguing challenges. Not only is there a need to activate methane and oxygen, but there is also a need to control the selectivity and prevent over-oxidation to thermodynamically more stable products, like carbon dioxide and water. LÄS MER