Related papers: Correlation between spin state and activity for hy…
Spin states are pivotal in modulating the electrocatalytic activity of transition-metal (TM)-based compounds, yet quantitatively evaluating the activity-spin state correlation remains a formidable challenge. Here, we propose an 'activity…
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…
For the cofactor-free 1-H-3-hydroxy-4-oxoquinaldine-2,4-dioxygenase (HOD), the dioxygen (O2) dependent steps are rate-limiting along with a spin state crossover to the singlet spin state. Here, the primary triplet O2 molecule activation on…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
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…
Recently experiments have shown very significant spin activity in biological molecules such as DNA, proteins, oligopeptides and aminoacids. Such molecules have in common their chiral structure, time reversal symmetry and the absence of…
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…
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…
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…
Spin-bearing molecules can be stabilized on surfaces and in junctions with desirable properties such as a net spin that can be adjusted by external stimuli. Using scanning probes, initial and final spin states can be deduced from…
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…
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…
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,…
Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a…
Transition metal dichalcogenides are cheap and earth-abundant candidates for the replacement of precious metals as catalyst materials. Experimental measurements of the hydrogen evolution reaction (HER), for example, have demonstrated…
Bohr's model of the hydrogen atom can be extended to account for the observed spin-orbit interaction, either with the introduction of the Thomas precession, or with the stipulation that, during a spin-flip transition, the orbital radius…
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…
The development of efficient and cost-effective bifunctional electrocatalysts for hydrogen-related technologies is crucial for the transition to sustainable energy. In this work, we present Pt@ZrO2 as a high-performance ceramic-based…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
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…