相关论文: Highly surface-active Ca(OH)$_2$ monolayer as a CO…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Monolayer transition metal dichalcogenides have emerged as promising materials for optoelectronic and nanophotonic devices. However, the low photoluminescence (PL) quantum yield (QY) hinders their various potential applications. Here we…
Monolayer tungsten disulfide ($WS_2$) has recently attracted large interest as a promising material for advanced electronic and optoelectronic devices such as photodetectors, modulators, and sensors. Since these devices can be integrated in…
Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The…
Water splitting reactions through photocatalysis is an efficient and sustainable technique for the generation of green energy. The photocatalyst's ability to effect simultaneous generation of hydrogen and oxygen, along with efficiency in…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
Diffusive transport has implications for the long-term status of underground storage of hydrogen (H$_2$) fuel and carbon dioxide (CO$_2$), technologies which are being pursued to mitigate climate change and advance the energy transition.…
We present the results of the modelling of CO adsorption and catalytic CO oxidation on inhomogeneous Pt(100) surfaces which contain structurally different areas. These areas are formed during the CO-induced transition from a reconstructed…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
The gas-phase CO abundance (relative to hydrogen) in protoplanetary disks decreases by up to 2 orders of magnitude from its ISM value ${\sim}10^{-4}$, even after accounting for freeze-out and photo-dissociation. Previous studies have shown…
Electrical and thermal properties of atomically thin two-dimensional (2D) materials are affected by their environment, e.g. through remote phonon scattering or dielectric screening. However, while it is known that mobility and thermal…
The electrical and thermal behavior of nanoscale devices based on two-dimensional (2D) materials is often limited by their contacts and interfaces. Here we report the temperature-dependent thermal boundary conductance (TBC) of monolayer…
We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…
In order to study the novel gas detection or sensing applications of gallium nitride monolayer (GaN-ML), we mainly focused on the structural, energetic, electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed on…
Surface states refer to electronic states emerging as a solid material terminates at a surface, and can be present in many systems. Despite their spatial proximity to material surfaces, surface states have been largely overlooked in…
We study molybdenum disulfide (MoS2) structures generated by folding single- and bilayer MoS2 flakes. We find that this modified layer stacking leads to a decrease in the interlayer coupling and an enhancement of the photoluminescence…
Molybdenum Disulphide (MoS2) is an interesting material which exists in atomically thin multilayers and can be exfoliated into monolayer or a few layers for multiple applications. It has emerged as a promising material for development of…
High quality metal thin films and nanostructures are critical building blocks for next generation nanotechnologies. They comprise low-loss circuit elements in nanodevices, provide new catalytic pathways for water splitting and $CO_2$…
Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their…
A climate mitigation comprehensive solution is presented through the first high yield, low energy synthesis of macroscopic length carbon nanotubes (CNT) wool from CO2 by molten carbonate electrolysis, suitable for weaving into carbon…