Sökning: "dft hydrogen evolution"

Visar resultat 1 - 5 av 11 avhandlingar innehållade orden dft hydrogen evolution.

1. 1. First Principles Approach to the Hydrogen Pick-up during Oxidation of Zirconium Alloys by Water

   Författare :Mikaela Lindgren; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; DFT; corrosion; zirconium alloys; hydrogen pick-up; electro-catalysis;

   Sammanfattning : Zirconium alloys are widely used in nuclear power plants as cladding material to contain the fission fuel in the reactor cores. A limiting factor for fuel longevity is the corrosion property of the zirconium alloys. The main corrodent in the reactor core is water. LÄS MER

3. 2. Theoretical modeling of metal- and enzyme catalyzed transformations

   Författare :Jonas Nyhlén; Jan-Erling Bäckvall; Timofei Privalov; Walter Thiel; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functinal theory; computational chemistry; directed evolution; enzyme; mechanistic studies; catalysis; ruthenium; hydrogen transfer; racemization; artificial photosynthesis; frustrated lewis pairs; hydrogen storage; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

   Sammanfattning : This thesis is focused on describing and predicting catalytic reactions. The major part of the work is based on density functional theory (DFT). In some cases where the size of the investigated system precluded the use of more accurate methods molecular dynamics was employed. LÄS MER

4. 3. Mechanistic Approach to Corrosion of Zirconium by Water - A First Principle Study

   Författare :Mikaela Lindgren; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; zirconium; hydrogen pick-up; corrosion; oxygen vacancy; DFT;

   Sammanfattning : Zirconium and zirconium oxides are of major technological importance. There are broad applications for these materials, from fuel cell electrolyte to semiconductors and in hip-implants. In nuclear power plants, zirconium alloys are widely used as cladding material to contain the fission fuel in the reactor cores. LÄS MER

5. 4. Water Splitting Mechanism on 2D Catalytic Materials : DFT based Theoretical Investigations

   Författare :John Wärnå; Rajeev Ahuja; Sudip Chakraborty; Anton Grigoriev; Henrik Ottosson; Naurang Saini; Uppsala universitet; []
   Nyckelord :Physics and Astronomy specializing in Theoretical Physics; Fysik och astronomi med inriktning mot teoretisk fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : In this thesis, we have envisaged systematic investigation to predict the water splitting mechanism on ultra-thin two-dimensional (2D) materials using cutting edge computation. Three different families of materials are considered as the case studies - i.MX2 (where M= W and Pt) based transition metal dichalcogenides, ii. LÄS MER

7. 5. Materials Modelling for Energy Harvesting : From Conversion to Application through Storage

   Författare :Amitava Banerjee; Rajeev Ahuja; Gunnar Niklasson; Sudip Chakraborty; Tejs Vegge; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Materials Modelling; DFT; Energy Materials; Photocatalysis; HER and OER; Hybrid Perovskite Solar Cells; Stability; Thermodynamics and Kinetics in Na-ion battery; Organic Crystal Battery;

   Sammanfattning : In this Ph.D. thesis, ab initio density functional theory along with molecular dynamics and global optimization methods are used to unveil and understand the structures and properties of energy relevant materials. In this connection, the following applications are considered: i. LÄS MER