Results 31 to 40 of about 9,951 (268)

Atomically Dispersed Ni Site Catalysts Accelerating Sluggish Sulfur Redox Kinetics in Nonaqueous Zn‐S Batteries

Advanced Functional Materials, EarlyView.
An atomically dispersed Ni catalyst featuring Ni‐N4 coordination is developed as a sulfur host for nonaqueous Zn─S batteries. This configuration modulates the electronic structure to lower activation barriers during rate‐limiting steps and promotes a robust ZnF2‐rich cathode‐electrolyte interphase, thereby accelerating sulfur redox kinetics ...
Junhyuk Ji, Dongwoo Kim, Nuri Moon, Daehwan Kim, Keon Kim, Nahyung Kim, Young Yong Kim, Won Bae Kim   +7 more
wiley   +1 more source

Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy

Journal of Synchrotron Radiation
Accurate analysis of the rich information contained within X-ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time-dependent DFT and many-body perturbation theory calculations ...
Joshua D. Elliott, Victor Rogalev, Nigel Wilson, Mihai Duta, Christopher J. Reynolds, Jacob Filik, Thomas J. Penfold, Sofia Diaz-Moreno   +7 more
doaj   +1 more source

Trained to corrode: Cultivation in the presence of Fe(III) increases the electrochemical activity of iron reducing bacteria – An in situ electrochemical XANES study

Electrochemistry Communications, 2020
This paper reports results from in situ electrochemical X-ray absorption near-edge spectroscopy (XANES) studies of the corrosion processes on model thin iron films in the presence of iron reducing bacteria Shewanella putrefaciens. Here we investigate the
Nina Wurzler, Jan David Schutter, Ralph Wagner, Matthias Dimper, Dirk Lützenkirchen-Hecht, Ozlem Ozcan   +5 more
doaj   +1 more source

Disentangling Bulk and Surface Contributions to Charge and Discharge Fading in High‐Voltage LiCoO2

Advanced Functional Materials, EarlyView.
High‐voltage operation of LiCoO2 accelerates capacity fading through bulk and surface degradation. By introducing a LiTaO3 coating to selectively suppress surface degradation, bulk and surface contributions to charge and discharge fading are decoupled.
Hyungjoon Moon, Sangbin Park, Jaewoo Jung, Seongeun Lee, Chanwoo Jung, Min‐Sik Park, Won‐Sub Yoon   +6 more
wiley   +1 more source

Theoretical and experimental study of the niobium dioxide electronic structure

Конденсированные среды и межфазные границы
The investigation of the niobium dioxide electron-energy structure is presented in the paper. The electronic structure computer modeling of the NbO2 with a rutile crystal structure has been performed using linearized augmented plane wave method.
Maxim D. Manyakin, Sergey I. Kurganskii, Iuliia S. Kakuliia, Sofiia S. Titova, Olga A. Chuvenkova, Sergey Yu. Turishchev   +5 more
doaj   +1 more source

Application of X-ray absorption near edge spectroscopy to the study of the effect of sulphur on selenium uptake and assimilation in wheat seedlings

Biologia Plantarum, 2017
Selenium (Se) is an essential trace element for humans and animals. A hydroponic experiment was performed to study the effects of sulphur (S) on Se uptake, translocation, and assimilation in wheat (Triticum aestivum L.) seedlings.
Q. Q. Huang, Q. Wang, Y. N. Wan, Y. Yu, R. F. Jiang, H. F. Li   +5 more
doaj   +1 more source

Coordinated Architectural and Chemical Reinforcement in the Crushing Mandible of a Soldier Termite

Advanced Functional Materials, EarlyView.
The crushing mandible of a soldier termite withstands substantial biting loads despite lacking mineral. Its cuticle is partitioned: convex teeth pair hardness and zinc enrichment with aligned chitin fibers for contact durability, while stiffer concave regions between teeth carry bending loads.
Andrew Tran Nguyen, Patryk Wąsik, Juan Fernando Cucuyame Morales, Marie Kate Palau, Adrian Francisco Duran Ornelas, Phani Saketh Dasika, Jin Hee Kim, Radhika Laxminarayana, Eric Hintsala, Greta Chang, Junzhi Liao, Lizhi Sun, Nathan Lord, Atsushi Arakaki, Paul Bardunias, Pablo Zavattieri, David Kisailus   +16 more
wiley   +1 more source

Local Structure and Magnetism of LiFeSi0.01P0.99O4/C as a Cathode Material on Lithium-Ion Battery

Journal of Magnetism and Its Applications, 2021
The oxidation state and local structure of LiFeSi0.01P0.99O4/C composites as a cathode on lithium-ion battery were investigated by Fe K-edge X-ray Absorption Near Edge Spectroscopy (XANES) and Extended X-ray Absorption Fine Structure (EXAFS). The LiFeSi0.
Vera Laviara Maghfirohtuzzoimah, Sahara Hamas Intifadhah, Pelangi Az-zahra, Wantana Klysubun, Dita Puspita Sari, Isao Watanabe, Mochamad Zainuri, Fahmi Astuti   +7 more
doaj   +1 more source

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation

Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure in chemically complex systems. In practice, routine computational XANES at scale is often constrained by workflow complexity rather than by the simulation method.
Grizzi, Vitor F., Pham, Thang Duc, Pretzie, Luke N., Xu, Jiayi, Keceli, Murat, Liu, Cong   +5 more
openaire   +2 more sources