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Quantum effects play a significant role in nanometric plasmonic devices, such as small metal clusters and metallic nanoshells. For structures containing a large number of electrons, ab-initio methods such as the time-dependent density…
Designing electrocatalysts for HER in alkaline conditions to overcome the sluggish kinetics associated with the additional water dissociation step is a recognized challenge in promoting the hydrogen economy. To this end, delicately tuning…
Laterally nanostructured surfaces give rise to a new dimension of understanding and improving electrochemical reactions. In this study, we present a peculiar mechanism appearing at a metal/insulator interface, which can significantly…
Understanding O2 bubble nucleation and growth during the oxygen evolution reaction (OER) is crucial to comprehend their influences on catalytically active sites in the process. To achieve this goal, mapping the spatial variation of…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
The quantitative correlation of the catalytic activity with microscopic structure of heterogeneous catalysts is a major challenge for the field of catalysis science. It requests synergistic capabilities to tailor the structure with atomic…
Over 90 % of all chemical manufacture uses a solid catalyst. Related work thus responds to major societal demand. This study is of water-gas shift on platinum for hydrogen production. The close-packed Pt(111) surface catalyses this process.…
Quantum dot sensitized solar cells are among the new generations of solar cells that have attracted much attention. Theoretical and simulation studies have predicted high efficiency for these cells so that in the future, these cells could…
Quantum dots (QD) with electric-field-controlled charge state are promising for electronics applications, e.g., digital information storage, single-electron transistors and quantum computing. Inorganic QDs consisting of semiconductor…
Recent photoabsorption measurements have revealed a rich fine structure in the collective charge-density excitation spectrum of few-electron quantum dots in the presence of magnetic fields. We have performed systematic computational studies…
Self-doping can not only suppress the photogenerated charge recombination of semiconducting quantum dots by self-introducing trapping states within the bandgap, but also provide high-density catalytic active sites as the consequence of…
Experimental results obtained previously for the photoluminescence efficiency (PL$_{eff}$) of Ge quantum dots (QDs) are theoretically studied. A $\log$-$\log$ plot of PL$_{eff}$ versus QD diameter ($D$) resulted in an identical slope for…
Quantum dots (QDs) exhibit unique properties arising from their reduced size and quantum confinement effects, including exceptionally bright and tunable photoluminescence. Among these, CuInS$_{2}$ QDs have gained significant attention owing…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
The conversion of waste carbon dioxide (CO2) gas into valuable products and fuels through an electrocatalytic CO2 reduction reaction (CO2RR) is a promising approach. The sluggish kinetics of the CO2RR require the development of novel…
MoS2 nanostructures are promising catalysts for proton-exchange-membrane (PEM) electrolyzers to replace expensive noble metals. Their broadscale application demands high activity for the hydrogen evolution reaction (HER) as well as robust…
Solvothermal synthesis of MoS2 based quantum dots (QDs) and the performance evaluation of bare QDs for the detection of aqueous As (III) oxidative state at room temperature and neutral pH over an extremely wide range (0.1 ppb to 1000 ppb)…
We employ density functional theory to calculate the self consistent electronic structure, free energy and linear source-drain conductance of a lateral semiconductor quantum dot patterned via surface gates on the 2DEG formed at the…
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…
We investigate wetting phenomena between self-bound quantum fluids in a three-component Bose mixture of $^{23}$Na, $^{39}$K, and $^{41}$K atoms. Within a density-functional approach including mean-field interactions and Lee-Huang-Yang…