Related papers: Efficient hydrogen evolution reaction due to topol…
In crystalline systems, charge polarization is related to Zak's phase determined by bulk band topology. Nontrivial charge polarization induces robust edge states accompanied with fractional charge. In Su-Schrieffer-Heeger (SSH) model, it is…
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…
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,…
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}…
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…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…
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…
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…
Phase transformation in finite-size ferroelectrics is of fundamental relevance for understanding collective behaviors and balance of competing interactions in low-dimensional systems. We report a first-principles effective Hamiltonian study…
We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the…
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…
Exotic and robust metallic surface states of topological insulators (TIs) have been expected to provide a promising platform for novel surface chemistry and catalysis. However, it is still an unprecedented field how TIs affect the activity…
The (one-dimensional) Su-Schrieffer-Heeger Hamiltonian, augmented by spin-orbit coupling and longer-range hopping, is studied at half filling for an even number of sites. The ground-state phase diagram depends sensitively on the symmetry of…
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…
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…
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…
Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short,…
The hybrid nanostructures of nitrogen doped carbon materials and nonprecious transition metals are among the most promising electrocatalysts to replace noble metal catalysts for renewable energy applications. However, the fundamental…
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…
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…