Results 81 to 90 of about 484 (218)

GNXAS: A SOFTWARE PACKAGE FOR ADVANCED EXAFS MULTIPLE-SCATTERING CALCULATIONS AND DATA-ANALYSIS

TASK Quarterly, 2000
Computational and theoretical advances for the interpretation of the x-ray absorption spectroscopy (XAS) cross-section, and associated extended x-ray absorption file structure (EXAFS), originally published in Phys. Rev.
ADRIANO FILIPPONI, ANDREA DI CICCO
doaj  

Two-metal-edge extended X-ray absorption fine structure analysis of oxygen octahedral rotation in SrTiO3 using the reverse Monte Carlo method

Journal of Synchrotron Radiation
A three-dimensional analysis method for X-ray absorption spectra, combining two-metal-edge extended X-ray absorption fine structure (EXAFS) analysis with reverse Monte Carlo simulations, was applied to study the cubic-to-tetragonal phase transition in ...
Kai Kamijo, Nobuo Nakajima, Dongxiao Fan, Andris Anspoks   +3 more
doaj   +1 more source

Reconstruction of Nickel Chalcogenide Induced Ruthenium Nanoparticles Embedding for Oxygen Evolution: Mechanism Switching Enables Enhanced Catalytic Activity

Advanced Science, EarlyView.
Ru nanoparticles supported nickel chalcogens (Ru/NiX, X = S, Se), which enable fast electrooxidation to form an adaptively Ru embedding structure, featured by the compressed Ru─O─Ni bridge bonds at the Ru/NiOOH interface. On the one hand, Ru nanoparticles have a high affinity for capturing the OH−, consequently increasing the *O radical coverage.
Yuewen Wu, Mingpeng Chen, Xinqi Chen, Huachuan Sun, Tong Zhou, Yun Chen, Dequan Li, Jin Zhang, Feng Liu, Hao Cui, Qingju Liu   +10 more
wiley   +1 more source

Interfacial Proton‐Relay Microenvironment Enables Self‐Driven Singlet Oxygen Generation under Neutral Conditions

Advanced Science, EarlyView.
An interfacial proton‐relay microenvironment at MoS2‐CuCl heterostructures enables selective O2 activation to 1O2 under neutral conditions. Electron‐deficient sulfur sites mediate proton transfer to Cu‐bound O2, accelerating *OOH hydrogenation while suppressing O─O bond cleavage, achieving stable, efficient pollutant removal.
Qiaoyu Gao, Xiaohui Dai, Jian Ye, Lili Li, Chenxiao Yu, Yuehan Jiang, Jiangdong Dai, Xiaohua Tian, Jun Zhao, Jianming Pan   +9 more
wiley   +1 more source

A Pore or not a Pore? Understanding Pore Size Distributions of Non‐Graphitic Carbon and Atomically‐Dispersed M‐N‐C Materials

Advanced Science, EarlyView.
Gassorption analysis of in‐plane functionalized carbons reveals small, uniform ultramicropore signatures as potential artefacts of specific adsorption of the probe gases. Low‐pressure Langmuir fitting links these features to distinct functionalities via adsorption energies, enabling straightforward quantification of otherwise inaccessible surface‐site ...
Simon W. J. Dietzmann, Asad Mehmood, Jian Liang Low, Shu‐Han Wu, Carsten Prinz, Ana Guilherme Buzanich, Jörg Radnik, Paul A. Appel, Franziska Emmerling, Tim‐Patrick Fellinger   +9 more
wiley   +1 more source

Unconstrained Coordination of Pt Single Atoms on Distorted g‐C3N4 Enables Electronic Flexibility and Enhanced Microplastics Photoreforming

Advanced Science, EarlyView.
This study reveals Pt single atoms anchored on distorted graphitic carbon nitride, exhibiting flexible coordination and enhanced interfacial charge transfer. Combined spectroscopy and DFT reveal asymmetric Pt─N environments that promote photoreforming of microplastics into hydrogen, demonstrating a solar‐driven pathway for plastic upcycling with ...
Ting‐Han Lin, Yin‐Hsuan Chang, Jia‐Mao Chang, Ciao‐Yun Huang, Kai‐Chi Hsiao, Kuo‐Ping Chiang, Ying‐Han Liao, Kai‐Hsiang Hsu, Jen‐Fu Hsu, Ming‐Chung Wu   +9 more
wiley   +1 more source

Local structure of solid and liquid gold probed by reverse Monte Carlo analysis of X-ray absorption data

Journal of Synchrotron Radiation
The increase in computational capabilities of modern computers has allowed us to develop new accurate methods for EXAFS (extended X-ray absorption fine structure) data-analysis.
Nodoka Hara, Fabio Iesari, Toshihiro Okajima, Andrea Di Cicco   +3 more
doaj   +1 more source

Exceptional CO2 Hydrogenation to Gasoline Enabled by GaZrOx/Ga‐ZSM‐5 Tandem Catalyst

Advanced Science, EarlyView.
A GaZrOx/Ga‐ZSM‐5 tandem catalyst achieves 17.2% CO2 conversion with 83.2% C5+ selectivity and >400 h stability relies on optimized O‐vacancies and Ga‐H coverage for CO2 hydrogenation. ABSTRACT CO2 hydrogenation to gasoline offers a promising route for addressing energy challenges and enabling the effective utilization of carbon resources. However, the
Wenhui Li, Yujing Sun, Bingyu Liu, Yaoyang Ni, Hong Yang, Xinwen Guo   +5 more
wiley   +1 more source

Local Structure Analysis of Heavy Fermion Ce₂Pt₆Ga₁₅ with a Honeycomb Structure Using Extended X-Ray Absorption Fine Structure

Metals
Ce2Pt6Ga15 is a heavy fermion compound near the quantum critical point (QCP). Its crystal structure may exhibit magnetic frustration due to a honeycomb arrangement; however, stacking faults in the crystal hinder structural analysis.
Yuji Matsumoto, Yuki Watabe, Fabio Iesari, Masakatsu Osumi, Kyugo Ota, Yoshinori Haga, Keisuke Hatada, Toshihiro Okajima   +7 more
doaj   +1 more source

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