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Nanoporous Cu (NPC), synthesized by chemical dealloying of brass, holds significant potential for catalysis of electrochemical CO2 and CO reduction, owing to the optimal binding energy of Cu with *CO and *H intermediates, and the abundance…
Electrochemical cells employing Sodium (Na) and Zinc (Zn) electrodes and a chloride salt electrolyte have been imaged by neutron radiography during cycling. The use of such abundant raw materials confers a very low energy-normalised cost to…
We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…
The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction of free energy changes (G) of these intermediates and…
Spin defects in diamond serve as powerful building blocks for quantum technologies, especially for applications in quantum sensing and quantum networking. Electron-nuclear defects formed in the environment of optically active spins, such as…
Multi-robot coordination is fundamental to various applications, including autonomous exploration, search and rescue, and cooperative transportation. This paper presents an optimal consensus framework for multi-robot systems (MRSs) that…
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…
We study collisions between neutral, deuterated ammonia molecules (ND$_3$) stored in a 50 cm diameter synchrotron and argon atoms in co-propagating supersonic beams. The advantages of using a synchrotron in collision studies are twofold:…
The indirect nuclear spin-spin coupling tensor, $\mathbf J$, between mercury nuclei in Hg-containing systems can be of the order of few kHz and one of the largest measured. We conduct an analysis of the physics behind the electronic…
In recent years, there has been a renewed interest in complex coacervation, driven by concerted efforts to offer novel experimental and theoretical insights into electrostatic charge-induced association. While previous studies have…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
The photochemical CO2 reduction reaction represents a zero-carbon pathway for converting CO2 into value-added chemicals, yet its industrial implementation has been constrained by low selectivity and product diversity. Dirac nodal arc…
Following the Fukushima Daiichi disaster, an increasing number of studies concentrate on the development of Accident Tolerant Fuel (ATF) cladding materials for nuclear fuel, aiming to prevent the oxidation of zirconium during incidents such…
Control and manipulation of electric current and, especially, its degree of spin polarization (spin filtering) across single molecules are currently of great interest in the field of molecular spintronics. We explore one possible strategy…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
First-principles calculations are presented for the layered perovskite Ca$_3$Mn$_2$O$_7$. The results reveal a rich set of coupled structural, magnetic and polar domains in which oxygen octahedron rotations induce ferroelectricity,…
In this work, hybridization of nonmetal nitrogen-doped carbon dots (NCQDs) with ZnO nanorods (NRs) is utilized towards better photocatalytic degradation of rhodamine B under ultraviolet (UV) irradiation. The structural characterization is…
Quantum manipulation of molecular radical spins provides a crucial platform for exploring emergent phenomena in many-body systems. Here, we combine surface-confined synthesis with scanning tunneling microscopy(STM)tip-induced…
Electric control of individual atoms or molecules in a solid-state system offers a promising way to bring quantum mechanical functionalities into electronics. This idea has recently come into the reach of the established domain of silicon…
The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of…