Results 91 to 100 of about 25,467 (256)

Study on the Reaction Mechanism of RuOx and Its Enhanced Hydrogen Evolution Reaction Activity

Advanced Science, EarlyView.
In situ Raman spectroscopy and DFT calculations reveal that, prior to the onset of HER, the surface of RuOx undergoes reversible reduction and structural reconstruction. The resulting Ru(II)O/Ru(IV)O2 configuration is identified as the true catalytically active species.
Liquan Zhang, Haobo Dong, Jianrui Feng, Longxiang Liu, Fei Guo, Liqun Kang, Guoliang Chai, Mohamed A. Ghanem, Xinde Chen, Ivan P. Parkin   +9 more
wiley   +1 more source

Micro-XANES-spectra of avian dendrites.

, 2013
X-ray spectra at the K-edge of iron of different birds (normalized). The spectra are extremely similar over the complete XANES and extended XANES range.
Gerta Fleissner (219830), Kirsten Schuchardt (367079), Guenther Fleissner (367084), Dominik Heyers (367082), Markus Kuehbacher (367080), Peter Thalau (367081), Gerald Falkenberg (367078), Henrik Mouritsen (81010), Gerd Wellenreuther (367083)   +8 more
core   +1 more source

Noise-robust analysis of X-Ray absorption near-edge structure based on poisson distribution

Science and Technology of Advanced Materials: Methods
We demonstrate that the noise tolerance of X-ray absorption near-edge structure (XANES) analysis can be improved by reconsidering the noise model. XANES measurement is a powerful technique to investigate the structure and electronic state of materials ...
Shuhei Kashiwamura, Shun Katakami, Taiga Yamasaki, Kazunori Iwamitsu, Hiroyuki Kumazoe, Kenji Nagata, Toshihiro Okajima, Ichiro Akai, Masato Okada   +8 more
doaj   +1 more source

Dynamic multiple-scattering treatment of X-ray absorption: Parameterization of a new molecular dynamics force field for myoglobin

Structural Dynamics, 2018
We present a detailed analysis of the X-ray absorption near-edge structure (XANES) data on the Fe K-edge of CO Myoglobin based on a combined procedure of Molecular Dynamics (MD) calculations and MXAN (Minuit XANes) data analysis that we call D-MXAN.
Giovanni Chillemi, Massimiliano Anselmi, Nico Sanna, Cristiano Padrin, Lodovico Balducci, Marco Cammarata, Elisabetta Pace, Majed Chergui, Maurizio Benfatto   +8 more
doaj   +1 more source

Front‐Loading Zn2+ via Lattice‐Breathing‐Enabled Early‐Stage Co‐Intercalation for Ultrastable Zn‐Ion Batteries

Advanced Science, EarlyView.
This study introduces In3+ into δ‐MnO2 to create a lattice breathing effect via a dynamic strain field, which establishes efficient ″ polaronic superhighways″ for charge transport. We uncover an unconventional two‐stage (Zn2+/H+ co‐insertion followed by Zn2+‐dominant) mechanism that enables reversible structural adjustment. This approach simultaneously
Haitao Li, Min Bu, Songlin Li, Huili Cao, Qi Lei, Yang Wang, Limin Zhou, Haigang Liu, Shumin Yang, Zhenhua Chen, Ying Zou, Bo Sun, Wen Wen, Yong Wang, Xiangzhi Zhang, Renzhong Tai   +15 more
wiley   +1 more source

X-ray absorption near-edge structure (XANES) spectroscopy [PDF]

, 2014
The previous Reviews in Mineralogy volume on spectroscopic methods (Vol. 18 Spectroscopic Methods in Mineralogy and Geology, Frank C. Hawthorne, ed. 1988), contained a single chapter on X-ray absorption spectroscopy which reviewed aspects of both EXAFS ...
Sub Inorganic Chemistry and Catalysis, Inorganic Chemistry and Catalysis, Grant S. Henderson, De Groot, Frank M F, Benjamin J.A. Moulton, Henderson, Grant S., Frank M.F. de Groot, Moulton, Benjamin J A   +7 more
core   +1 more source

Demonstration of an AI-driven workflow for dynamic x-ray spectroscopy

npj Computational Materials
X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be time-consuming ...
Ming Du, Mark Wolfman, Chengjun Sun, Shelly D. Kelly, Mathew J. Cherukara   +4 more
doaj   +1 more source

Recent Advances in Carbon Cathode Materials toward High‐Performing Zinc‐Ion Hybrid Supercapacitors

Advanced Science, EarlyView.
Aqueous zinc‐ion hybrid supercapacitors (ZHSCs) have emerged as promising next‐generation electrochemical energy‐storage devices. Porous carbon materials have been extensively studied as cathodes, with advances in tailoring pore structures and material properties to enhance performance.
Take Hirooka, Zhaolin Liu, Ivan P. Parkin, Guanjie He   +3 more
wiley   +1 more source

Interpretable multimodal machine learning analysis of X-ray absorption near-edge spectra and pair distribution functions

npj Computational Materials
We used interpretable machine learning to combine information from multiple heterogeneous spectra: X-ray absorption near-edge spectra (XANES) and atomic pair distribution functions (PDFs) to extract local structural and chemical environments of ...
Tanaporn Na Narong, Zoe N. Zachko, Steven B. Torrisi, Simon J. L. Billinge   +3 more
doaj   +1 more source

Automating Chemical Reasoning in High‐Throughput Phase Identification With a Probabilistic, LLM‐Guided Framework

Advanced Science, EarlyView.
Autonomous laboratories can now synthesize materials faster than experts can interpret the resulting diffraction data. A probabilistic framework combines refinement‐fit metrics with large language model‐derived chemical reasoning to rank competing phase interpretations and flag those unsuitable for autonomous use.
Olympia Dartsi, Lauren N. Walters, Amalie E. Trewartha, Steven B. Torrisi, Amanda Volk, Liam Joyce, Gerbrand Ceder, Anubhav Jain   +7 more
wiley   +1 more source