Related papers: Controlled doping of electrocatalysts through engi…
This study utilizes first-principles computational methods to comprehensively analyze the impact of A-site doping on the proton conduction properties of BaHfO$_3$. The goal is to offer theoretical support for the advancement of electrolyte…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
With an indirect band gap in the visible and a direct band gap at a much higher energy, boron phosphide (BP) holds promise as an unconventional p-type transparent conductor. Previous experimental reports deal almost exclusively with…
We carried out a comparative study of the in-plane resistivity and optical spectrum of doped BaFe2As2 and investigated the doping evolution of the charge dynamics. For BaFe2As2, charge dynamics is incoherent at high temperatures. Electron…
Wide proliferation of low temperature hydrogen fuel cell systems, a key part of the hydrogen economy, is hindered by degradation of the platinum cathode catalyst. Here, we provide a device level assessment of the molecular scale catalyst…
Using a first principles approach, we studied the hydrogen evolution reaction activity of newly synthesized biphenylene and B, N, P decorated biphenylene sheet. hydrogen evolution reaction activity of pristine biphenylene sheet is not…
Hyperdoping consists of the intentional introduction of deep-level dopants into a semiconductor in excess of equilibrium concentrations. This causes a broadening of dopant energy levels into an intermediate band between the valence and…
Topological insulators doped with magnetic impurities has become a promising candidate for Quantum Anomalous Hall Effect (QAHE) in the dilute doping limit. The crucial factor in realizing the QAHE in these systems is the spontaneous…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
An application for high-performance computing (HPC) is shown that is relevant in the field of battery development. Simulations of electrolyte wetting and flow are conducted using pore network models (PNM) and the lattice Boltzmann method…
Hydrogen fuel is an ideal energy source to replace the traditional fossil fuels because of its high energy density and renewability. Electrochemical water splitting is also regarded as a sustainable, cleaning and eco-friendly method for…
Within the t-t'-J model, the charge asymmetry in superconductivity of hole- and electron-doped cuprates is studied based on the kinetic energy driven superconducting mechanism. It is shown that superconductivity appears over a narrow range…
Simultaneous catalytic hydrogen (H2) production and plastic waste degradation under light, known as photoreforming, is a novel approach to green fuel production and efficient waste management. Here, we use a high-entropy oxide (HEO), a new…
Achieving high power performance and durability with low Pt loadings are critical challenges for proton exchange membrane fuel cells. PtCo catalysts developed on new carbon black supports show promise by simultaneously providing good oxygen…
In recent times, two dimensional (2D) ZnO has attracted a great attention in the field of nano-research due to its extraordinary electronic, thermal and optical properties. In this paper, we have explored the effects of halogen impurity…
Present divertor concepts for next step experiments such ITER and TPX rely upon impurity and hydrogen radiation to transfer the energy from the edge plasma to the main chamber and divertor chamber walls. The efficiency of these processes…
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…
Strongly correlated quantum impurities under periodic driving can exhibit emergent non-Hermitian phenomena, yet a microscopic understanding has been lacking. We introduce an auxiliary-fermion framework that captures the bath's spin-orbit…
Using the one-dimensional Hubbard model, which is commonly used for describing, e.g., high-$T_c$ superconducting cuprates, we study high-harmonic generation (HHG) from doped, correlated materials. Doping is modeled by changing the number of…
Quasi-one-dimensional (Q1D) Cr-based pnictide K$_2$Cr$_3$As$_3$ has aroused great research interest due to its possible triplet superconducting pairing symmetry. Recent experiments have shown that incorporating hydrogen atoms into…