Related papers: Active-Spin-State-Derived Descriptor for Hydrogen …
Spin plays a key role in physical and chemical reactions, such as oxygen evolution and hydrogen evolution reactions (OER/HER); but the spin-activity correlation has remained unclear. Based on a transition metal (TM)-doped PtN2 monolayer…
The catalytic properties of Pt2XSe3 (X = Hg, Zn) in hydrogen-electrode- (HER-) based catalysts have been investigated based on state-of-the-art ab initio simulations. Our results show that the late transition metal sites (Hg and Zn) exhibit…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
Materials carrying topological surface states (TSS) provide a fascinating platform for the hydrogen evolution reaction (HER). Based on systematic first-principles calculations for $A_3 B$ ($A$ = Ni, Pd, Pt; $B$ = Si, Ge, Sn), we propose…
Single-atom catalysts are considered as a promising method for efficient energy conversion, owing to their advantages of high atom utilization and low catalyst cost. However, finding a stable two-dimensional structure and high hydrogen…
The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen based energy conversion. Recently, the frustrating performance in alkaline media raised debates on the relevant mechanism,…
Metal-site density strongly influences oxygen reduction activity and selectivity in M-N-C electrocatalysts, but the descriptors that predict these trends remain under debate. Here, we compare spin state and the potential of zero charge as…
Development of cost-effective hydrogen evolution reaction (HER) catalysts with outstanding catalytic activity, replacing cost-prohibitive noble metal-based catalysts, is critical for practical green hydrogen production. A popular strategy…
Understanding the role of elastic strain in modifying catalytic reaction rates is crucial for catalyst design, but experimentally, this effect is often coupled with a ligand effect. To isolate the strain effect, we have investigated the…
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions is pivotal for designing high-efficient catalytic systems.…
Topological states of matter and their corresponding properties are classical research topics in condensed matter physics. Quite recently, the application of materials that feature these states has been extended to the field of…
Hydrogen as the cleanest energy carrier is a promising alternative renewable resource to fossil fuels. There is an ever-increasing interest in exploring efficient and cost-effective approaches of hydrogen production. Recent experiments have…
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…
The design of efficient and cost-effective catalysts for the hydrogen evolution reaction (HER) is the key for molecular hydrogen (H2) production from electrochemical water splitting. Transition metal dichalcogenides (MX2), most notably…
High-spin states of 84Sr were populated through the reaction 70Zn(18O, 4n)84Sr at 75 MeV beam energy. Measurement of excitation function, gamma-gamma coincidences, directional correlation of oriented states (DCO) ratios and gamma-transition…
The hydrogen evolution reaction (HER) in alkaline media suffers from sluggish kinetics but the origin of the pH-dependent activity remains debated. This study investigates the role of hydroxide ions (OH) in enhancing the alkaline HER at…
An effective method for increasing the electrocatalytic activity of metallic glasses (MGs) in hydrogen evolution reaction (HER) is reported. This method applies a noble metal hybridization strategy to design a highly reactive catalyst for…
Oxygen evolution reaction (OER) with intractable high overpotential is the rate-limiting step for rechargeable metal-air battery, water electrolysis systems, and solar fuels devices. There exists a spin state transition from spin singlet…
Designing electrocatalysts for HER in alkaline conditions to overcome the sluggish kinetics associated with the additional water dissociation step is a recognized challenge in promoting the hydrogen economy. To this end, delicately tuning…