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Ultrathin nanopore membranes based on 2D materials have demonstrated ultimate resolution toward DNA sequencing. Among them, molybdenum disulphide (MoS2) shows long-term stability as well as superior sensitivity enabling high throughput…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
Virtual high throughput screening (VHTS) and machine learning (ML) have greatly accelerated the design of single-site transition-metal catalysts. VHTS of catalysts, however, is often accompanied with high calculation failure rate and wasted…
The integration of high-k dielectrics with two-dimensional (2D) semiconductors is a critical step towards high-performance nanoelectronics, which however remains challenging due to high density of interface states and the damage to the…
The development of efficient and cost-effective catalysts for clean energy conversion remains a central challenge in materials science. Although platinum serves as the benchmark catalyst, its scarcity and high cost hinder large-scale…
Two-dimensional materials and their heterostructures have enormous applications in Electrochemical Energy Storage Systems (EESS) such as batteries. A comprehensive and solid understanding of these materials' thermal transport and mechanism…
Monolayer films of transition metal dichalcogenides (in particular, MoS2, MoSe2, WS2, and WSe2) can be considered as ideal systems for the studies of high-temperature electron-hole liquids. The quasi-two-dimensional nature of electrons and…
Molybdenum Disulphide (MoS2) is an interesting material which exists in atomically thin multilayers and can be exfoliated into monolayer or a few layers for multiple applications. It has emerged as a promising material for development of…
Hydrogen is considered an alternative source of energy to fossil fuels for the fulfilment of current energy demands. Photocatalysis initiates the hydrogen evolution reaction which is believed to be the greenest approach to produce hydrogen…
We extend a machine learning (ML) framework presented previously to model galaxy formation and evolution in a hierarchical universe using N-body + hydrodynamical simulations. In this work, we show that ML is a promising technique to study…
The conversion of $\mathrm{CO_2}$ to value-added compounds is an important part of the effort to store and reuse atmospheric $\mathrm{CO_2}$ emissions. Here we focus on $\mathrm{CO_2}$ hydrogenation over so-called inverse catalysts:…
Lateral heterostructures of 2D transition metal dichalcogenide offer a powerful platform to investigate photonic and electronic phenomena at atomically sharp interfaces. However, their controlled engineering, including tuning lateral domain…
Facing with grave climate change and enormous energy demand, catalyzer gets more and more important due to its significant effect on reducing fossil fuels consumption. Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) by…
Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…
The present study reports the catalytic action of two-dimensional (2D) layered materials (MoS2 and WS2) for improving the de/re-hydrogenation kinetics of MgH2. The MgH2 start desorbing at 277 C with a hydrogen storage capacity of 5.95 wt%…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…
We developed a facile and scalable 3-step hydrothermal, electrodeposition, and annealing technique to synthesize a variety of nanowire heterostructures. The heterojunction catalysts of CP-ZnO-MoS2 and CP-ZnO-ZnS-MoS2 both saw an increase in…
The growing role of data science (DS) and machine learning (ML) in high-energy physics (HEP) is well established and pertinent given the complex detectors, large data, sets and sophisticated analyses at the heart of HEP research. Moreover,…
This work highlights the potential of earth-abundant mixed-metal oxide catalysts for the acid-based oxygen evolution reaction. These catalysts offer numerous combinations of metal-centre compositions, which can enhance catalytic activity…