Article
Chemistry, Physical
Sen Lian, Lei He, Congcong Li, Junfeng Ren, Lei Bi, Meina Chen, Zijing Lin
Summary: The perovskite/Ruddlesden-Popper oxide heterostructure (Nd,Sr)CoO3 (NSC113)/(Nd,Sr)2CoO4 (NSC214) has been found to significantly enhance the oxygen reduction reaction (ORR) activity due to two main factors: enhanced oxygen adsorption and accelerated transport of interstitial oxygen. Additionally, the perovskite/double-layered R-P oxide heterostructure is predicted to exhibit better ORR performance compared to the perovskite/single-layered R-P oxide heterostructure. This work provides important insights into the atomic-level mechanism of ORR enhancement on perovskite/R-P oxide heterostructures, which is highly significant for the development of high-performance electrochemical devices.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Thermodynamics
Peter Glarborg
Summary: Amine/NO2 interactions play a crucial role in ignition and N2O emissions. This study reinterpreted the reported results from batch and flow reactors, and provided additional results on the impact of O2 on the NH3/NO2 reaction. The analysis constrained the rate constants for NH3 and NH2 reactions with NO2, as well as the subsequent steps involving H2NO and HNO intermediates. The experimental and modeling findings support the present understanding of the reaction kinetics.
COMBUSTION AND FLAME
(2023)
Article
Geochemistry & Geophysics
Philippa Liggins, Sean Jordan, Paul B. Rimmer, Oliver Shorttle
Summary: Volcanism is a significant source of volatile elements to Earth's and Venus's atmospheres and potentially for exoplanets. Models simulating volcanic atmospheres often assume either high-temperature equilibrium or reequilibration with surface environment. This study demonstrates that thermochemical equilibrium can only be assumed for volcanic atmospheres if the temperature is above 700 K, and slow kinetics at lower temperatures hinder the production of certain biosignatures.
JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS
(2023)
Article
Thermodynamics
Sean P. Cooper, Paul Marshall, Olivier Mathieu, Laura T. Pinzon, Clayton R. Mulvihill, Peter Glarborg, Eric L. Petersen
Summary: In this study, the combustion chemistry of H2S was investigated by using N2O as an oxidant. The water formation reaction was followed by laser absorption, and the results confirmed the accuracy of the H2S combustion model.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Chemistry, Multidisciplinary
Xian-Chao Cui, Hu Zhang, Yi-Ping Wang, Jian-Ping Qu, Yan-Biao Kang
Summary: In this study, we report a new photocatalytic method for the 2- or 4-pyridylation of compounds containing O, N, or S groups, using the organic photoreductant CBZ6 and sulfoxides or sulfides as HAT reagents. This is the first base-free version of the alpha-C-H 2-/4-pyridylation of compounds containing ethers, amines, or thioethers.
Article
Biochemical Research Methods
Jean-Francois Helie, Claude Hillaire-Marcel
Summary: The selection, preparation, calibration, storage, and use of carbonate and water working standards (WSs) for stable H, C, and O isotope measurements require a strict protocol to properly qualify the WS vs the current international isotopic scales, along with calculating rigorous estimates of final uncertainties on these scales. Two specific protocols for the selection of carbonate and water WSs are detailed, with equations proposed for a proper estimate of uncertainties. The precise characterization of WSs vs international isotopic scales involves a thorough analytical work in a correct sequence, with the aim of achieving uncertainties comparable with those achieved for the characterization of iRMs.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
(2021)
Article
Thermodynamics
Luna Pratali Maffei, Matteo Pelucchi, Rene D. Buettgen, Karl A. Heufer, Tiziano Faravelli, Carlo Cavallotti
Summary: This study utilizes automated tools for theoretical calculations to provide a set of accurate rate constants for reactions involving mono-aromatic hydrocarbons. The study evaluates the impact of various factors on the accuracy of the theoretical methodology and provides guidance for the treatment of reactivity and associated uncertainty in mono-aromatic hydrocarbons.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Inorganic & Nuclear
Alen Bjelopetrovic, Dajana Barisic, Marina Juribasic Kulcsar, Ivan Halasz, Manda Curic, Stipe Lukin
Summary: We report the mechanochemically-induced deuteration of aromatic C(sp(2))-H bonds activated by Pd at ambient temperature without the need for solvents. Deuterium was sourced from cysteine-d(4) to obtain mono- or dideuterated products from different aromatic palladacycles. Besides the high deuteration yields, we provide a detailed view of the reaction course in the solid state through time-resolved in situ Raman monitoring and DFT calculations. The obtained knowledge could lead to the broader application of this methodology for the deuteration of organic compounds.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Mathias Poline, Arnaud Dochain, Stefan Rosen, Jon Grumer, MingChao Ji, Gustav Eklund, Ansgar Simonsson, Peter Reinhed, Mikael Blom, Nicholas S. Shuman, Shaun G. Ard, Albert A. Viggiano, Mats Larsson, Henrik Cederquist, Henning T. Schmidt, Henning Zettergren, Xavier Urbain, Paul S. Barklem, Richard D. Thomas
Summary: The mutual neutralisation of O+ with O- was studied at different collision energies and found to be consistent with previous experimental results. Previously unidentified spectral features related to the first metastable state of O+ were discovered. Theoretical calculations were able to predict several experimentally observed channels, but had limitations in describing all observed contributions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Lijun Ni, Wenqiang Wang, Lichuan Jin, Jiandong Ye, Hehe Gong, Xiang Zhan, Zhendong Chen, Longlong Zhang, Xingze Dai, Yao Li, Rong Zhang, Yi Yang, Huaiwu Zhang, Ronghua Liu, Lina Chen, Yongbing Xu
Summary: We investigated the temperature dependence of the spin pumping effect in Y3Fe5O12/NiO/W heterostructures. We found that the inverse spin Hall effect signal and sensitivity to the NiO layer thickness are strongly influenced by temperature. Inserting a thin NiO layer between YIG and W layers significantly suppresses the spin transport.
Article
Chemistry, Multidisciplinary
Yulei Wang, Joao C. A. Oliveira, Zhipeng Lin, Lutz Ackermann
Summary: The study introduces the first electrochemical metal-catalyzed [5+2] cycloadditions, assembling seven-membered benzoxepine skeletons with a high substrate scope and efficiency. The mechanistic studies support a rhodium(III/I) regime involving a benzoxepine-coordinated rhodium(I) sandwich complex as the catalyst resting state.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Engineering, Environmental
Entong Ye, Zheng Chen, Yongyong Shi, Dan Zhang, Wenfei Li, Hong Qin, Ziming Luo, Quansheng Wu, Qian Lin, Hongyan Pan, Keliang Wang
Summary: By using polyelectrolyte membranes (SPE) as an electronic acceptor to anchor Pd catalyst, a H2O2 selectivity of 90.1% and productivity of 5764.4 mmol·gPd^-1·h^-1 were achieved. TEM, XRD, ICP-MS, XPS, CO-DRIFT, O2-TPD, synchrotron radiation, and density functional theory (DFT) simulations revealed that the electrons of Pd are transferred into polyelectrolyte membranes and Pd clusters are strongly chemisorbed on SPE, leading to enhanced H2O2 productivity and selectivity by promoting O2 adsorption and inhibiting O-O bond dissociation.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Yaru Zhen, Shan Jin, Xi Kang, Chang Xu, Cao Fang, Daqiao Hu, Manzhou Zhu
Summary: This study reports on a phosphine ligand induced intercluster transformation process and investigates its structure and photochemical properties. The findings are of significant importance for the customized applications of metal nanoclusters.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Higor A. Centurion, Lucas G. Rabelo, Ingrid Rodriguez-Gutierrez, Mateus M. Ferrer, Jefferson Bettini, Heberton Wender, Liane M. Rossi, Flavio L. Souza, Renato Goncalves
Summary: In this work, Mo-doped SrTiO3 nanoparticles were successfully synthesized and modified with nickel-based nanoparticles to form a p-n heterojunction. The obtained structure exhibited excellent photocatalytic performance for hydrogen production under simulated solar light. The formation of the heterojunction resulted in the establishment of an internal electric field, suppressing electron-hole recombination under illumination.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Katherine Develos-Bagarinao, Ozden Celikbilek, Riyan A. Budiman, Gwilherm Kerherve, Sarah Fearn, Stephen J. Skinner, Haruo Kishimoto
Summary: Innovative electrode structures are actively researched for solid oxide cells (SOCs) to achieve superior performance and long-term stability. This study investigates the effects of deposition temperature and annealing on nanostructured LSC thin film electrodes, revealing the importance of surface and interface tuning for improved electrochemical performance and stability.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Physical
Peter Amann, Michael Cordin, Thomas Goetsch, Alexander Menzel, Erminald Bertel, Josef Redinger, Cesare Franchini
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Chemistry, Physical
Zongqiang Pang, Stefan Duerrbeck, Calvin Kha, Erminald Bertel, Gabor A. Somorjai, Miquel Salmeron
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Multidisciplinary Sciences
Erminald Bertel, Alexander Menzel
Article
Chemistry, Physical
Djuro Bikaljevic, Norbert Memmel, Erminald Bertel
Article
Chemistry, Physical
S. Duerrbeck, X. -R. Shi, M. Samadashvili, J. Redinger, E. Bertel, M. Salmeron
Article
Materials Science, Multidisciplinary
Thomas Goetsch, Erminald Bertel, Alexander Menzel, Michael Stoeger-Pollach, Simon Penner
PHYSICAL REVIEW MATERIALS
(2018)
Article
Chemistry, Physical
Nadja Oberkalmsteiner, Michael Cordin, Stefan Duerrbeck, Erminald Bertel, Josef Redinger, Cesare Franchini
JOURNAL OF PHYSICAL CHEMISTRY C
(2014)
Article
Multidisciplinary Sciences
M. Cordin, B. A. J. Lechner, S. Duerrbeck, A. Menzel, E. Bertel, J. Redinger, C. Franchini
SCIENTIFIC REPORTS
(2014)
Article
Chemistry, Multidisciplinary
Dominik Steiner, Florian Mittendorfer, Erminald Bertel
Article
Chemistry, Multidisciplinary
Eva-Maria Koeck, Juergen Bernard, Maren Podewitz, Dennis F. Dinu, Roland G. Huber, Klaus R. Liedl, Hinrich Grothe, Erminald Bertel, Robert Schloegl, Thomas Loerting
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Chemistry, Physical
Dominik Steiner, Marco Thaler, Thomas Mairegger, Florian Mittendorfer, Erminald Bertel
Summary: Growth of high-quality, large-scale hexagonal boron nitride (h-BN) monolayers requires either a low nucleation density or coalescence of identically oriented nuclei. This study investigates the nucleation process of h-BN on Pt(110) and finds that the scarcity or absence of twin domains is mainly due to nonclassical nucleation with an extremely low nucleation density. The instability of the Pt(110) surface layer plays a key role in the unexpected single-domain growth on a template with different symmetry.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Multidisciplinary
Marco Thaler, Dominik Steiner, Alexander Menzel, Florian Mittendorfer, Erminald Bertel
PHYSICAL REVIEW RESEARCH
(2020)
Article
Chemistry, Physical
Leander Haug, Jannik P. Roth, Marco Thaler, Dominik Steiner, Alexander Menzel, Sergio Tosoni, Gianfranco Pacchioni, Erminald Bertel
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Materials Science, Multidisciplinary
Stefan Duerrbeck, Michael Hollerer, Christoph W. Thurner, Josef Redinger, Martin Sterrer, Erminald Bertel
Proceedings Paper
Electrochemistry
T. Goetsch, A. Menzel, E. Bertel, M. Stoeger-Pollach, S. Penner
SOLID OXIDE FUEL CELLS 15 (SOFC-XV)
(2017)