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Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…
A new type of nontoxic low-cost sensor is reported here, whose photoluminescence (PL) intensity is instantly responsive to the external strain applied over a large range (up to 250% strain). Highly stretchable fluorescent composites of…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
When disperse in biological fluids, engineered nanoparticles are selectively coated with proteins, resulting in the formation of a protein corona. It is suggested that the protein corona is critical in regulating the conditions of entry…
We show that the observed repulsive interaction between CO molecules on the Pt(111) surface can be explained by the coupling of the Pt--CO separation with Pt-Pt coordinates in the substrate. The observed long range of the interaction and…
The climate crisis demands a rapid shift to sustainable energy technologies and higher efficiency in existing energy systems. Adsorption-based thermochemical energy storage is a promising alternative due to its high energy density and…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
We performed density-functional theory calculations using the generalized gradient approximation for the exhange-correlation functional to investigate the unusual catalytic behavior of Ru under elevated gas pressure conditions for the…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
The interaction of carbon atoms with solid carbon monoxide (CO) is a fundamental process in astrochemistry, influencing the formation of complex organic molecules in interstellar environments. This study investigates the adsorption and…
The in-depth understanding of hydrogen permeation through plutonium-oxide overlayers is the prerequisite to evaluate the complex hydriding induction period of Pu. In this work, the incorporation, diffusion and dissolution of hydrogen in…
Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for…
Unencapsulated aluminum wedge wire bonds are common in particle physics pixel and strip detectors. Industry-favored bulk encapsulation is eschewed due to the range of operating temperatures and radiation. Wire bond failures are a persistent…
Ceria (CeO2) is a promising catalyst for the reduction of carbon dioxide (CO2) to liquid fuels and commodity chemicals, in part because of its high oxygen storage capacity, yet the fundamentals of CO2 adsorption and initial activation on…
Anthropogenic activities have led to a substantial increase in carbon dioxide (CO2), a greenhouse gas (GHG), contributing to heightened concerns of global warming. In the last decade alone CO2 emissions increased by 2.0 ppm/yr. globally. In…
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…
Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to store H$_2$ for its practical applications. Covalent Organic…
The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and efficiency, faces the challenge of materials development,…
Recent surveys have shown that the number of nanoparticle-based formulations actually used at the clinical level is significantly lower than expected a decade ago. One reason for this is that the nanoparticle physicochemical properties fall…