A5048938167- Hydrogen Storage and Materials
- Advanced Thermoelectric Materials and Devices
- Advanced Chemical Physics Studies
- Ammonia Synthesis and Nitrogen Reduction
- Semiconductor materials and interfaces
- Machine Learning in Materials Science
- Thermal properties of materials
- Aluminum Alloy Microstructure Properties
- Electronic and Structural Properties of Oxides
- Catalytic Processes in Materials Science
- Electronic Packaging and Soldering Technologies
- Heusler alloys: electronic and magnetic properties
- Chalcogenide Semiconductor Thin Films
- Superconductivity in MgB2 and Alloys
- Semiconductor materials and devices
- Microstructure and mechanical properties
- Rare-earth and actinide compounds
- Nuclear Materials and Properties
- Aluminum Alloys Composites Properties
- Magnesium Alloys: Properties and Applications
- Thermal Expansion and Ionic Conductivity
- Electrocatalysts for Energy Conversion
- nanoparticles nucleation surface interactions
- Silicon Carbide Semiconductor Technologies
- ZnO doping and properties
University of Oslo
2015-2025
SINTEF
2015-2025
SINTEF Industry
2018-2022
Madurai Kamaraj University
2022
Universidade Nova de Lisboa
2022
Centre for Sustainable Energy
2021
657 Oslo
2021
Massachusetts Institute of Technology
2018
University of Chinese Academy of Sciences
2018
Institute of Materials Research and Engineering
2018
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5 x surface unit cell adopted to study and multiple adsorptions H atoms. Binding barrier energies for sequential sticking have computed number configurations involving adsorption top carbon We find that binding per atom range from approximately 0.8 1.9 eV, with barriers in the 0.0-0.15 eV. In...
Abstract This roadmap presents the transformational research ideas proposed by “BATTERY 2030+,” European large‐scale initiative for future battery chemistries. A “chemistry‐neutral” to advance research, particularly at low technology readiness levels, is outlined, with a time horizon of more than ten years. The centered around six themes: 1) accelerated materials discovery platform, 2) interface genome, integration smart functionalities such as 3) sensing and 4) self‐healing processes....
In spite of their relatively high lattice thermal conductivity ${\ensuremath{\kappa}}_{\ensuremath{\ell}}$, the $X\mathrm{NiSn}$ ($X=\text{Ti}$, Zr, or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that ${\ensuremath{\kappa}}_{\ensuremath{\ell}}$ can be reduced by sublattice alloying on $X$ site. To cast light how alloy composition affects we study this system using phonon Boltzmann-transport equation within relaxation time approximation in...
Thermoelectric application of half-Heusler compounds suffers from their fairly high thermal conductivities. Insight into how effective various scattering mechanisms are in reducing the conductivity fabricated XNiSn (X = Hf, Zr, Ti, and mixtures thereof) is therefore crucial. Here, we show that such insight can be obtained through a concerted theory-experiment comparison lattice kLat(T) depends on temperature crystallite size. Comparing theory experiment for range Hf0.5Zr0.5NiSn ZrNiSn...
The crystal structure of ${\mathrm{LiAlH}}_{4}$ and ${\mathrm{Li}}_{3}{\mathrm{AlH}}_{6}$ was determined by density-functional theory (DFT) projector augmented wave ground-state (0 K) minimizations with the generalized gradient approximation (GGA). These results were in excellent agreement deuteride analogs, ${\mathrm{LiAlD}}_{4}$ ${\mathrm{Li}}_{3}{\mathrm{AlD}}_{6},$ neutron powder diffraction at 9 K. DFT calculations performed starting a number input structures from different space...
The crystal structure and thermodynamic stability of a number proposed models for the inclusion Ti in $\mathrm{Na}\mathrm{Al}{\mathrm{H}}_{4}$ have been calculated by employing density functional theory generalized gradient approximation. It was shown that least unfavorable location is close to surface, replacing Al host lattice. Intricate complexation simulated around included atom, preferred coordination $\mathrm{H}$ eight. content varied supercell approach, even at 3 mol % resulting cell...
The influence of the electronic structure and lattice constant on hydrogen absorption in bulk Pd3M1 (M = Cd, Ag, Au, Pd, Cu, Ni, Pt, Pb, Sn, Fe, Rh, Ru) has been studied by density-functional calculations. We have assumed face-centred cubic for all alloys, placed octahedral site surrounded six Pd atoms. calculated energy found that is much more important than constant. results demonstrate Miedema's empirical rule also satisfied this system, i.e., higher binding host alloy, less stable...
The full three-dimensional potential energy surface of H on Pd(111) has been calculated with periodic band-structure computations using the generalized gradient approximation density-functional theory. fcc hollow site was found to be most stable, followed by hcp site. Excellent agreement experimental values adsorption and vibrational frequencies achieved. Subsurface occupation at low coverages temperatures is ruled out our results, but there are no or very barriers for hydrogen reaching...
Au-Sn solid-liquid interdiffusion (SLID) bonding is a novel and promising interconnect die attach technology for high temperature (HT) applications. In combination with silicon carbide (SiC), SLID has the potential to be key next generation of HT electronic devices. However, limited knowledge about applications major restriction fully realizing SiC Two different processing techniques-electroplating Au/Sn layers sandwiching eutectic preform between electroplated Au layers-have been studied in...
Hydrogen has a significant impact on the formation of vacancies, clusters and voids in palladium other metals. The vacancy-hydrogen complexes bulk Pd at Σ3 Σ5 grain boundaries was investigated using first-principles calculations thermodynamic models. Equilibrium vacancy cluster concentrations were evaluated as function temperature hydrogen partial pressure based Gibbs energy including vibrational configurational entropies. Vacancies found to be significantly stabilized by association with...
Palladium–silver alloy surfaces with and without adsorbed hydrogen have been studied through density functional theory within the generalized gradient approximations employing a slab representation of surface. Our calculated lattice constants are in good agreement experimental data, but we find substantially lower surface energy for Ag(111) Pd(111) than experiments. We adsorption energies on several sites various surfaces, found that threefold hollow as many palladium neighbors possible...