Related papers: Single-atom catalysts boost nitrogen electroreduct…
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density…
We have designed a new method to fit the energy and atomic forces using a single artificial neural network (SANN) for any number of chemical species present in a molecular system. The traditional approach for fitting the potential energy…
Fossil-free ironmaking is indispensable for reducing massive anthropogenic CO2 emissions in the steel industry. Hydrogen-based direct reduction (HyDR) is among the most attractive solutions for green ironmaking, with high technology…
The present study aims to detect helium-3 in nickel-based metal nano-composites doped with zirconia, which exhibited anomalous heat generation when exposed to hydrogen gas at approximately 450{\deg}C. Two complementary analytical techniques…
The rapid nuetron-capture process (r process) produces roughly half of the elements heavier than iron. The path and abundances produced are uncertain, however, because of the lack of nuclear strucure information on important neutron-rich…
Ordered Ag nanowire arrays with high aspect ratio and high density self-supporting Ag nanowire patterns were successfully prepared using potentiostatic electrodeposition within the confined nanochannels of a commercial porous anodic…
Ammonia poses significant environmental challenges due to its role in water pollution, contributing to eutrophication and several detrimental environmental and ecological issues. Addressing the efficient removal or conversion of ammonia is,…
The Abstraction and Reasoning Corpus (ARC) evaluates general reasoning capabilities that are difficult for both machine learning models and combinatorial search methods. We propose a neuro-symbolic approach that combines a transformer for…
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…
The HIRFL-CSR external-target experiment (CEE) under construction is expected to provide novel opportunities to the studies of the thermodynamic properties, namely the equation of state of nuclear matter (nEOS) with heavy ion collisions at…
The photocatalytic production of hydrogen peroxide (H$_2$O$_2$) from water is a promising strategy for solar-to-chemical energy conversion. Herein, we investigate the effect of metal-free heteroatom doping (B, O, P, and S) on the…
We developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynamics was employed to generate possible chemical reactions, in…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
Silicon nanoribbons (SiNRs), characterized by a pentagonal structure composed of silicon atoms, host one-dimensional (1D) Dirac Fermions and serve as a minimalist atomic template for adsorbing various heteroatoms. Alkali-metal (AM) atoms,…
Semiconductor nanocrystals (NCs) are the building blocks for the future opto-electronic devices, and other energy-harvesting applications. Although the energy demand has been increasing, energy sources are diminishing. Hydrogen, green…
In many-body nonlinear systems with sufficient anharmonicity, a special kind of lattice vibrations, namely, Localized Anharmonic Vibrations (LAVs) can be excited either thermally or by external triggering, in which the amplitude of atomic…
Photothermal conversion (PTC) nanostructures have great potential for applications in many fields, and therefore, they have attracted tremendous attention. However, the construction of a PTC nanoreactor with multi-compartment structure to…
Hydrogen spillover and storage for single-site metal catalysts, including single-atom catalysts (SACs) and single nanocluster catalysts, have been elucidated for various supports but remain poorly understood for inert carbon supports. Here,…
Redox and catalytic performance in total methane oxidation of a nonostructured ceria-terbia catalyst supported on magnesia is presented and compared to that of a pure ceria catalyst supported on MgO. The investigated material, Ce0.5Tb0.5Ox…
Single-atom catalysts (SACs) combine the best of two worlds by bridging heterogeneous and homogeneous catalysis. The superior catalytic properties of SACs, however, can hardly be exploited without a suitable substrate. Here, we explore the…