相关论文: High-Throughput Computational-Experimental Screeni…
The d-band center model of Hammer and N{\o}rskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic…
In beam test experiments have been carried out for particle identification using digital pulse shape analysis in a 500~$\mu$m thick Neutron Transmutation Doped (nTD) silicon detector with an indigenously developed FPGA based 12 bit…
We demonstrate the direct loading of a D$_2$ MOT of potassium-39 atoms from a cryogenic buffer gas beam source. We load $10^8$ atoms in a 10 ms pulse, with no degradation in performance up to a 10 Hz repetition rate. Observed densities…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
Understanding and optimizing polysulfide adsorption and conversion processes are critical to mitigating shuttle effects and sluggish redox kinetics in lithium-sulfur batteries (LSBs). Here, we introduce a machine-learning-accelerated…
The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating…
Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
Earth-abundant two-dimensional (2D) pristine transition metal dichalcogenides (TMDs) have emerged as a superlative class of materials for several applications in electronic devices, energy storage devices, gas sensing, etc., and they have…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength,…
The discovery of high-performance electrocatalysts is crucial for advancing sustainable energy technologies. Compositionally complex solid solutions comprising multiple metals offer promising catalytic properties, yet their exploration is…
Developing efficient and universal polymer crosslinking strategies is pivotal for advanced material design, especially for challenging matrixes like polyethylene, polypropylene, and polystyrene. Traditional crosslinkers such as…
Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…
Adsorption energy distributions (AEDs) have emerged as a powerful and increasingly adopted descriptor for catalytic performance in high-entropy alloys and, more recently, in conventional metallic alloy nanocrystal catalysts. By accounting…
Solid electrolytes with fast ion transport are one of the key challenges for solid state lithium metal batteries. To improve ion conductivity, chemical doping has been the most effective strategy, and atomistic simulation with…
The large bandgap and strong covalent bonds of hexagonal boron nitride (hBN) had long been thought to be chemically inert. Due to its inertness with saturated robust covalent bonds, the pristine 2D monolayer hBN cannot be functionalized for…
In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation…
Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and often struggle to…
The exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol electrooxidation and promote the…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…