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To satisfy rising energy needs and to handle the forthcoming worldwide climate transformation, major research attention has been drawn to environmentally friendly, renewable, and abundant energy resources. Hydrogen plays an ideal and…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
The catalyst development for N2 electroreduction reaction (NRR) with low onset potential and high Faradaic efficiency is highly desired, but remains challenging. Machine learning (ML) recently emerged as a complementary tool to accelerate…
New technology for energy storage is necessary for the large-scale adoption of renewable energy sources like wind and solar. The ability to discover suitable catalysts is crucial for making energy storage more cost-effective and scalable.…
Nickel-iron layered double hydroxide (NiFe LDH) platelets with high morphological regularity and sub-micrometre lateral dimensions were synthesized using a homogeneous precipitation technique for highly efficient catalysis of the oxygen…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
The adsorption energy serves as a crucial descriptor for the large-scale screening of catalysts. Nevertheless, the limited distribution of training data for the extensively utilised machine learning interatomic potential (MLIP),…
Single-atom catalysts (SACs) have attracted ever-growing interest due to their high atom-utilization efficiency and potential for cost-effective of hydrogen production. However, enhancing the hydrogen evolution reaction (HER) performance…
A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…
The ability to anticipate technical expertise and capability evolution trends globally is essential for national and global security, especially in safety-critical domains like nuclear nonproliferation (NN) and rapidly emerging fields like…
Single-atom catalysts (SACs) have emerged as frontiers for catalyzing chemical reactions, yet the diverse combinations of active elements and support materials, the nature of coordination environments, elude traditional methodologies in…
Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…
The nitrogen (N2) reduction reaction (NRR) is an eco-friendly alternative to the Haber-Bosch process to produce ammonia (NH3) with high sustainability. However, the significant magnitude of uphill energies in the multi-step NRR pathways is…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
Electrocatalysts of nitrogen reduction reaction (NRR) have attracted ever-growing attention due to its application for renewable energy alternative to fossil fuels. However, activation of inert N-N bond requires multiple complex charge…
As demand for high-purity lithium surges with the growth of the electric vehicle (EV) industry, cost-effective extraction from lower-grade North American sources like the Smackover Formation is critical. These resources, unlike high-purity…