Related papers: Combining first-principles modeling and symbolic r…
Transition metal dichalcogenides are cheap and earth-abundant candidates for the replacement of precious metals as catalyst materials. Experimental measurements of the hydrogen evolution reaction (HER), for example, have demonstrated…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…
Positron Emission Tomography (PET) scanners are usually designed with the goal to obtain the best compromise between sensitivity, resolution, field-of-view size, and cost. Therefore, it is difficult to improve the resolution of a PET…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…
We develop herein plasmonic-catalytic Au-IrO$_2$ nanostructures with a morphology optimized for efficient light harvesting and catalytic surface area; the nanoparticles have a dendritic morphology, with closely spaced Au branches all…
The synthesis of new 'Pt-free' electrocatalysts (ECs) for the oxygen reduction reaction (ORR) is reported. The ECs are characterized by a hierarchical 'core-shell' morphology; the 'core' is made of graphene, that is covered by a cratered,…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
Synthesis of monolayer MoS2 is essential for fulfilling the potential of MoS2 in catalysis, optoelectronics and valleytronics, etc. Herein, we report for the first time the scalable growth of high quality, domain size tunable (edge length…
Issues in co-evolutionary population dynamics have long been studied via computationally intensive simulations of minimally simple agent-based models, known as Evolutionary Spatial Cyclic Games (ESCGs), involving multiple interacting…
Furthering the understanding of the catalytic mechanisms in the oxygen reduction reaction (ORR) is critical to advancing and enabling fuel cell technology. In this work, we use multimodal operando synchrotron X-ray diffraction (XRD) and…
Electron energy loss spectroscopy (EELS) and X-ray absorption spectroscopy (XAS) provide detailed information about bonding, distributions and locations of atoms, and their coordination numbers and oxidation states. However, analysis of…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Oxygen evolution reaction (OER) electrolysis, as an important reaction involved in water splitting and rechargeable metal-air battery, has attracted increasing attention for clean energy generation and efficient energy storage. Nickel/iron…
Five bimetallic electrocatalysts (ECs) including a carbon nitride (CN) support are synthesised through the pyrolysis of a solid precursor obtained through sol-gel and gel-plastic processes. The resulting ECs are characterised through…
Generating realistic training data for supervised learning remains a significant challenge in artificial intelligence, particularly in domains where large, expert-labeled datasets are scarce or costly to obtain. This is especially true for…
Eu2-xCexRuSr2Cu2O10-d (Ru-2122) is the first Cu-O based system in which superconductivity (SC) in the CuO2 planes and weak-ferromagnetism (W-FM) in the Ru sub-lattice coexists. The hole doping in the CuO2 planes, is controlled by…
Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many…
Exploring and developing low-cost, high-performance, and stable catalysts for the oxygen reduction reaction (ORR) is of great importance, though progress is ongoing. In this work, a simple evaporation-pyrolysis method is employed to…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…