相关论文: Predicting the Oxidation States of Mn ions in the …
The room temperature pump-probe X-ray free electron laser (XFEL) measurements used for serial femtosecond crystallography provide remarkable information about the structures of the catalytic (S-state) intermediates of the oxygen-evolution…
Photosynthetic water oxidation is a fundamental process that sustains the biosphere. A Mn$_{4}$Ca cluster embedded in the photosystem II protein environment is responsible for the production of atmospheric oxygen. Here, time-resolved x-ray…
Water oxidation of photosynthesis at the oxygen evolving complex (OEC) is driven by the polarization field induced by the photoelectric hole. By highlighting the role of the polarization field in reshaping the spin and orbit potentials, we…
Lithium ion batteries often contain transition metal oxides like Li$_{x}$Mn$_2$O$_4$ ($0\leq x\leq2$). Depending on the Li content different ratios of Mn$^\text{III}$ to Mn$^\text{IV}$ ions are present. In combination with electron hopping…
Understanding the water oxidation mechanism in Photosystem II (PSII) stimulates the design of biomimetic artificial systems that can convert solar energy into hydrogen fuel efficiently. The Sr2+ substituted PSII is active but slower than…
Light driven oxygen formation in Photosystem II protein is a fundamental process that sustains our biosphere and serves as a blue print to future clean energy solutions due to its high energy conversion efficiency. Last decade of intense…
The development of efficient and cost-effective catalysts for clean energy conversion remains a central challenge in materials science. Although platinum serves as the benchmark catalyst, its scarcity and high cost hinder large-scale…
Machine learning has been applied to the problem of X-ray diffraction phase prediction with promising results. In this paper, we describe a method for using machine learning to predict crystal structure phases from X-ray diffraction data of…
Secondary-ion Mass Spectrometry (SIMS) is used to determine impurity concentrations of carbon and oxygen in two scandium containing nitride semiconductor multilayer heterostructures: ScxGa1-xN/GaN and ScxAl1-xN/AlN grown by molecular beam…
Functional properties of transition-metal oxides strongly depend on crystallographic defects. In transition-metal-oxide electrocatalysts such as SrIrO3 (SIO), crystallographic lattice deviations can affect ionic diffusion and adsorbate…
Accurate decomposition of the mixed Mn oxidation states is highly important for characterizing the electronic structures, charge transfer, and redox centers for electronic, electrocatalytic, and energy storage materials that contain Mn.…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
Recent advances in materials informatics have expanded the number of synthesizable materials. However, screening promising candidates, such as semiconductors, based on defect properties remains challenging. This is primarily due to the lack…
Nanocrystalline MnFe$_{2}$O$_{4}$ has shown promise as a catalyst for the oxygen reduction reaction (ORR) in alkaline solutions, but the material has been lightly studied as highly ordered thin film catalysts. To examine the role of surface…
Structural investigation on $Co_{3-x}Mn_xTeO_6$; ($0 \lt x \le 2$) solid solutions as a function of Mn concentration using Synchrotron X-ray diffraction (SXRD) and XANES measurements are presented. Phase diagram obtained from Rietveld…
We present machine learning models based on kernel-ridge regression for predicting X-ray photoelectron spectra of organic molecules originating from the $K$-shell ionization energies of carbon (C), nitrogen (N), oxygen (O), and fluorine (F)…
Automation and high-throughput characterization and synthesis for material development are becoming increasingly common; these approaches require machine learning (ML) tools to assess material properties, ideally based on a single…
Machine Learning (ML) and Deep Learning (DL) based framework have evolved rapidly and generated considerable interests for predicting the properties of materials. In this work, we utilize ML-DL framework to predict the electrochemical…
Local structure of Mn atoms in Ga1-xMnxN has been investigated by the Mn L3 edge x-ray absorption spectrum (XAS) at total electron yield mode, which preferentially looks at atoms near the surface. A modeling defects configuration, the Mn5…
We have performed a structural analysis of the Ni K-edge XANES spectrum of a square planar coordination complex, Ni-tetramesitylporphyrin, Ni(II)TMP, in dilute toluene solution. The fit of the spectrum was carried out in the frame of the…