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By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-layer biphenylene sheet (BPS). We have kept various alkali and…
Identifying the atomic structure of organic-inorganic interfaces is challenging with our current research tools. Interpreting the structure of complex molecular adsorbates from microscopy images can be difficult, and using atomistic…
Efficient particle sorting in microfluidic systems is vital for advancements in biomedical diagnostics and industrial applications. This study numerically investigates particle migration and passive sorting in symmetric serpentine…
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although…
This study presents a closed-loop biorefinery strategy that thermochemically upcycles fermentation residues (FRs) from photo-fermentative biohydrogen production (PFHP) into functional biochar catalysts, thereby enhancing the efficiency of…
The energy demands for the growing development of society need to be catered with alternative and green fuels like hydrogen energy for a lasting and sustainable culture. One essential component of the hydrogen economy is the efficiency of…
Searching for efficient and high-performance cathode materials for rechargeable magnesium ion batteries (RMBs) is urgent for exploring sustainable energy technologies. However, the majority of cathode materials for RMBs usually suffer from…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
Nonspecific molecular adsorption like airborne contamination occurs on most surfaces including those of 2D materials and alters their properties. While the surface contamination is studied using a plethora of techniques, the effect of…
Nanoplastics are emerging contaminants that have now transformed into a worldwide environmental concern. It is a lesser-known fact that several emerging contaminants, such as bisphenol and perfluoro alkylates adsorbing on micro and…
Motivated by experimentally observed biocompatibility enhancement of nanoengineered cubic zirconia ZrO2 coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one of known…
We report the superconducting properties of tantalum nitride (TaN) nanowires and TaN/copper (TaN/Cu) bilayer nanowires fabricated on 300 mm silicon wafers using CMOS-compatible processes. We evaluate how an integrated Cu heatsink modifies…
Nano-materials, such as metal-organic frameworks, have been considered to capture CO$_2$. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures.…
Low-carbon dispatchable power underpins a sustainable energy system, providing load balancing complementing wide-scale deployment of intermittent renewable power. In this new context, fossil fuel-fired power plants must be coupled with a…
Optimal mechanical impact absorbers are reusable and exhibit high specific energy absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such as zeolitic imidazolate frameworks (ZIFs), presents an attractive…
Multi-component alloys offer broad tunability for addressing challenges in materials science, but their vast configurational space makes their surface chemistry highly sensitive to operating conditions, for example through adsorption and…
Water pollution has become a global problem. Sources of wastewater majorly include industrial and commercial sectors. To cater to the exponential increase in clean water, efficient technologies are needed to treat wastewater. Several…
Aqueous zinc (Zn) batteries provide many benefits, including high theoretical capacity, a low redox potential, and the abundance of Zn in Earth's crust. However, the benefits are often compromised by severe side reactions and dendrite…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
We propose a theoretical investigation of the physical adsorption of neutral comb-polymers with an adsorbing skeleton and non-adsorbing side-chains on a flat surface. Such polymers are particularly interesting as "dynamic coating" matrices…