A5069559104- CO2 Reduction Techniques and Catalysts
- Carbon Dioxide Capture Technologies
- Graphene research and applications
- Magnetic properties of thin films
- Membrane Separation and Gas Transport
- Advanced Condensed Matter Physics
- Advanced Chemical Physics Studies
- Phase Equilibria and Thermodynamics
- 2D Materials and Applications
- Multiferroics and related materials
- Catalytic Processes in Materials Science
- Molecular Junctions and Nanostructures
- Magnetic and transport properties of perovskites and related materials
- Advanced Battery Materials and Technologies
- Metal-Organic Frameworks: Synthesis and Applications
- Advancements in Battery Materials
- Carbon dioxide utilization in catalysis
University of Kassel
2023-2024
Konkuk University
2013-2016
Konkuk University Medical Center
2014
Using the first-principles calculations, we explored feasibility of using graphdiyne, a 2D layer sp and sp2 hybrid carbon networks, as lithium ion battery anodes. We found that composite Li-intercalated multilayer α-graphdiyne was C6Li7.31 calculated voltage suitable for anode. The practical specific/volumetric capacities can reach up to 2719 mAh g−1/2032 cm−3, much greater than values ∼372 g−1/∼818 ∼1117 g−1/∼1589 ∼744 g−1 graphite, graphynes, γ-graphdiyne, respectively. Our calculations...
Functionalization of graphdiyne, a two-dimensional atomic layer sp-sp(2) hybrid carbon networks, was investigated through first-principles calculations. Hydrogen or halogen atoms preferentially adsorb on sp-bonded rather than sp(2)-bonded atoms, forming sp(2)- sp(3)-hybridization. The energy band gap graphdiyne is increased from ~0.5 eV to ~5.2 the hydrogenation halogenation. Unlike graphene, segregation adsorbing energetically unfavourable. Our results show that halogenation can be utilized...
Abstract Nanostructured materials, such as zeolites and metal-organic frameworks, have been considered to capture CO 2 . However, their application has limited largely because they exhibit poor selectivity for flue gases low capacity under pressures. We perform a high-throughput screening selective from by using first principles thermodynamics. find that elements with empty d orbitals selectively attract gaseous mixtures pressures (~10 − 3 bar) at 300 K release it ~450 K. binding involves...
The chirality of the interaction between local magnetic moments in small transition-metal alloy clusters is investigated framework density-functional theory. Dzyaloshinskii–Moriya (DM) coupling vectors Dij Fe atoms Fe2X and Fe3X with X = Cu, Pd, Pt, Ir are derived from independent ground-state energy calculations for different noncollinear orientations moments. local-environment dependence resulting relative stability chiral orders analyzed by contrasting results adatoms systematically...
The anisotropic antisymmetric Dzyaloshinskii-Moriya (DM) interactions between local magnetic moments ${\mathbit{\ensuremath{\mu}}}_{i}$ and ${\mathbit{\ensuremath{\mu}}}_{j}$, which can be induced by an external electric field (EF) are investigated in the framework of density functional theory considering all $3d, 4d$, $5d$ freestanding transition metal dimers. possibilities triggering reversibly tuning chiral couplings means demonstrated. dependence DM-coupling vector ${\mathbit{D}}_{ij}$...
Nano-materials, such as metal-organic frameworks, have been considered to capture CO$_2$. However, their application has limited largely because they exhibit poor selectivity for flue gases and low capacity under pressures. We perform a high-throughput screening selective CO$_2$ from by using first principles thermodynamics. find that elements with empty d orbitals selectively attract gaseous mixtures pressures at 300 K release it ~450 K. binding involves hybridization of the metal $\pi$...