Article
Chemistry, Physical
Yu Liang, Guanhua Zhang, Julong Sun, Chuanyao Zhou, Ziling Li, Yu Ye, Xueming Yang, Zefeng Ren
Summary: This study systematically investigates the carrier dynamics of MoS2 flakes using femtosecond time-resolved spectroscopic photoemission electron microscopy, and finds that the dynamics strongly depend on temperature and carrier density.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Astrid Ali, Eduardo Cisternas, Fernando Stavale, Emilia Annese
Summary: In this study, the electronic properties of a new cobalt doped Mn3O4 oxide surface were investigated using X-ray absorption and photoemission spectroscopy, as well as density functional theory calculations. The results showed that Co impurities preferentially adopted a 2+ oxidation state, replacing Mn2+ cations on tetrahedral sites and Mn3+ cations on octahedral sites. The formation of oxygen vacancies related to the formation of Co2+ in an octahedral site was directly observed. These Co dopant species could potentially affect the adsorption capability and electron transfer of the Mn3O4 surface, making it promising for catalytic applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Jana Schaber, Rong Xiang, Jochen Teichert, Andre Arnold, Petr Murcek, Paul Zwartek, Anton Ryzhov, Shuai Ma, Stefan Gatzmaga, Peter Michel
Summary: This study demonstrates the influence of residual surface carbon on the quantum efficiency of p-GaN photocathodes grown on sapphire by metal organic chemical vapor deposition. The X-ray photoelectron spectrometer (XPS) enabled in-situ monitoring of the surface cleanliness and degradation processes. The formation of a negative electron affinity surface was still possible on p-GaN, despite the presence of carbon and oxygen impurities. Activation with cesium resulted in a shift in binding energy and the formation of cesium carbide, which played a critical role in photocathode degradation. The study also discussed the impact of X-ray damage on p-GaN:Cs photocathodes, particularly the influence on cesium.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Yi-Ting Cheng, Hsien-Wen Wan, Jueinai Kwo, Minghwei Hong, Tun-Wen Pi
Summary: High-resolution synchrotron radiation photoemission was used to investigate the SiGe(0 0 1)-2 x 1 surface exposed to atomic oxygen and hydrogen, followed by annealing at 500 degrees C. The study found that atomic oxygen bonded only with the up-dimer atoms, while atomic hydrogen passivated both dimerized atoms. After annealing, oxides and hydrides disappeared, making the surface clean, but over half of the Ge-Ge dimers were removed. Heat caused oxygen atoms to move to the Si region, resulting in charge states of SiOx. The catalytic effect of Ge reduced the temperature needed for reactions.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Electrical & Electronic
Seung Il Lee, Muhammad Munir, Ramis Arbi, Pedro Oliveira, Seok Je Lee, Jong Hyun Lim, Woo Young Kim, Ayse Turak
Summary: We demonstrate enhanced hole injection into organic hole transport layers (HTL) from submonolayer NiOx, SnOx, and LiF nanoparticle hole injection layers (HIL) produced using reverse micelle templating. With different coverage rates, decoration of ITO with nanoparticle HIL modifies the electrical structure of the interfacial surface and shifts the hole barrier height at the interface, resulting in higher current density-voltage characteristics of hole-only devices. By tuning the size and density of the nanoparticle arrays, the performance of HILs for organic materials in next generation devices can be optimized.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Chemistry, Physical
Luis Cardenas, Clement Molinet-Chinaglia, Stephane Loridant
Summary: This study conducted a sequential analysis using UPS and XPS on ceria nanopowders to investigate the influence of X-ray beam on the oxide's surface. It was found, for the first time, that XPS analysis had a photoreductive effect on ceria after an oxidative pretreatment, leading to an overestimation of the Ce3+/Ce4+ ratio obtained by XPS. This spectroscopy methodology, particularly UPS, emerged as a leading technique for powder analysis with minimal impact on the authentic chemical state, facilitating the identification of the actual Ce4+ and Ce3+ ratio of ceria after oxidative and reductive in situ treatments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Mohja Amou, Hasna Aziam, Badre Larhrib, Noha Sabi, Herve Martinez, Hicham Ben Youcef, Ismael Saadoune
Summary: A NaSICon-type phosphate Fe1.5V2(PO4)(3)/C (FVP/C) was synthesized and investigated as a negative electrode material for lithium-ion batteries. It exhibited good electrochemical performance with high reversible capacities and cycle stability.
JOURNAL OF POWER SOURCES
(2022)
Article
Biophysics
Tanja Ducic, Ivana Milenkovic, Dragosav Mutavdzic, Miroslav Nikolic, M. Valle Martinez de Yuso, Zeljko Vucinic, Manuel Algarra, Ksenija Radotic
Summary: This study investigated the potential amelioration effects of folic acid-based carbon dots on copper toxicity in maize plants. It was found that carbon dots could reduce copper concentration in plant roots and alleviate the adverse effects of copper on cell wall polysaccharides and proteins. The study highlighted the importance of using carbon dots as a potential solution for mitigating heavy metal toxicity in plants.
COLLOIDS AND SURFACES B-BIOINTERFACES
(2021)
Article
Chemistry, Physical
Songwoung Hong, Sena Yang, Jeong Won Kim, Ansoon Kim
Summary: Recently, two-dimensional materials such as BP and MoS2 have attracted much attention due to their unique electronic, photonic, and mechanical properties. Through synchrotron-based scanning photoelectron microscopy (s-SPEM), it was found that carbon accumulation on the surface of BP occurred rapidly during irradiation, while MoS2 showed better resistance to carbon accumulation.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Minli Zeng, Kunyapat Thummavichai, Wenting Chen, Guangsheng Liu, Zhen Li, Xiaorong Chen, Chen Feng, Yi Li, Nannan Wang, Yanqiu Zhu
Summary: This study synthesized size-controlled Fe3O4 nanoparticles doped with rare earth ions and investigated the influence of different rare earth ions on their magnetic properties, providing a new perspective for designing biomedical and spintronics materials with tailored properties.
Article
Nanoscience & Nanotechnology
Harsh Bhatt, Yogesh Kumar, Champa Lal Prajapat, Christy J. Kinane, Andrew Caruana, Sean Langridge, Saibal Basu, Surendra Singh
Summary: The effect of stacking sequence on magnetic and superconducting properties, and the resulting magnetic proximity effect (MPE), was investigated in LSMO/YBCO and LSMO/SrTiO3/YBCO heterostructures using spin-polarized neutron reflectivity experiments. The results showed that the stacking sequence influenced the superconducting transition temperature and magnetization in the heterostructures. The thickness of the MPE-induced magnetic depleted layer was found to decrease at higher superconducting transition temperatures. The study suggests that tuning the strength of MPE in oxide heterostructures may offer a promising platform for device realization.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Jack E. N. Swallow, Robert G. Palgrave, Philip A. E. Murgatroyd, Anna Regoutz, Michael Lorenz, Anna Hassa, Marius Grundmann, Holger von Wenckstern, Joel B. Varley, Tim D. Veal
Summary: The study investigates the electronic and optical properties of (InxGa1-x)(2)O-3 alloys with a lateral cation composition gradient and three crystallographic phases. It reveals the optical gaps and surface space-charge properties, as well as the electronic structure of different phases. The properties of the alloys, such as n-type dopability of In2O3 and the use of Ga2O3 as a solar-blind UV detector, are understood in comparison to other common-cation compound semiconductors based on simple chemical trends of band edge positions and volume deformation potential.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Galina I. Semushkina, Yuliya V. Fedoseeva, Anna A. Makarova, Dmitry A. Smirnov, Igor P. Asanov, Dmitry V. Pinakov, Galina N. Chekhova, Alexander V. Okotrub, Lyubov G. Bulusheva
Summary: In this study, the photolysis of fluorinated graphites with interlayer embedded acetonitrile was investigated, and it was found that the photolysis products depend on the photon irradiation duration and composition of the initial CFx matrix. The obtained results are important for evaluating the radiation damage of fluorinated graphites and synthesizing nitrogen-doped graphene materials.
Article
Chemistry, Multidisciplinary
Rasoul Khayyam Nekouei, Ignacio Tudela, Sajjad S. Mofarah, Ehsan Vahidi, Samane Maroufi, Ke Wang, Farshid Pahlevani, Veena Sahajwalla
Summary: The study presents an efficient method for preparing Cu-based heterojunction ultrathin films from electronic waste materials, showing promising applications in energy storage and photocatalytic hydrogen production. The Life Cycle Assessment emphasizes the critical need for sustainable chemical agents and substrates, as well as the potential of e-waste in developing functional nanomaterials.
Article
Biochemistry & Molecular Biology
Chao Yang, Yue Meng, Bo Xie, Shengjie Xia
Summary: The study systematically investigated the photon/matter interactions between soft X-rays and three selected polypeptides, revealing enhanced degradation in pre-solvated polypeptides due to the formation of photo-generated radicals. XPS analysis identified chemical changes in the polypeptides, with different degradation mechanisms observed in poly-Gly and poly-Arg. The critical role of amino acid interactions in the free-radical-generating living environment under irradiation was analyzed, highlighting the importance of sample preparation history in radiation-related chemical processes.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY
(2021)
Article
Chemistry, Physical
S. P. Zeuschner, M. Mattern, J. -E. Pudell, A. von Reppert, M. Rossle, W. Leitenberger, J. Schwarzkopf, J. E. Boschker, M. Herzog, M. Bargheer
Summary: This experimental technique utilizing X-ray diffraction allows for fast assessment of out-of-plane strain dynamics in thin film heterostructures. By utilizing a fixed measurement geometry and position-sensitive detector, the measurement time is significantly reduced. Observing shifts of diffraction peaks on a fixed X-ray area detector provides information on out-of-plane strain within the sample.
STRUCTURAL DYNAMICS-US
(2021)
Article
Chemistry, Physical
Galo Jaime Paez Fajardo, Sebastian A. Howard, Egor Evlyukhin, Matthew J. Wahila, Wasim Raja Mondal, Mateusz Zuba, Jos E. Boschker, Hanjong Paik, Darrell G. Schlom, Jerzy T. Sadowski, Samuel A. Tenney, Benjamin Reinhart, Wei-Cheng Lee, Louis F. J. Piper
Summary: Studying the metal to insulator transition of NbO2 using temperature-dependent X-ray spectroscopy, it was found that dimerization leads to the insulating phase, while an oxygen rich surface reconstruction at the topmost layers remains unchanged regardless of temperature.
CHEMISTRY OF MATERIALS
(2021)
Article
Engineering, Electrical & Electronic
Runar Plunnecke Dahl-Hansen, Frode Tyholdt, Jo Gjessing, Andreas Vogl, Paul Wittendorp, Jon Vedum, Thomas Tybell
Summary: The study evaluated the lifetime and reliability of PZT-based micromirrors operated under different humidity conditions, revealing the impact of humidity on the devices. The use of an Al2O3 humidity barrier increased the failure time of the devices, but also decreased their initial performance.
JOURNAL OF MICROELECTROMECHANICAL SYSTEMS
(2021)
Article
Chemistry, Physical
Hakon Rost, Rajesh Kumar Chellappan, Frode S. Strand, Antonija Grubisic-Cabo, Benjamen P. Reed, Mauricio J. Prieto, Liviu C. Tanase, Lucas de Souza Caldas, Thipusa Wongpinij, Chanan Euaruksakul, Thomas Schmidt, Anton Tadich, Bruce C. C. Cowie, Zheshen Li, Simon P. Cooil, Justin W. Wells
Summary: The industrial realization of graphene has been limited by challenges related to quality, reproducibility, and high process temperatures. By growing epitaxial graphene on transition-metal-treated 6H-SiC(0001) surfaces, the onset of graphitization can start at temperatures as low as 450-500 degrees C. Additionally, through subsequent thermal treatments, metal layers can diffuse into the bulk SiC, enabling the support of graphene on magnetic silicide or semiconductor substrates at ideal temperatures for large-scale processing.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Zhihua Yong, Karl-Magnus Persson, Mamidala Saketh Ram, Giulio D'Acunto, Yi Liu, Sandra Benter, Jisheng Pan, Zheshen Li, Mattias Borg, Anders Mikkelsen, Lars-Erik Wernersson, Rainer Timm
Summary: This study explores the correlation between the physicochemical properties of TiN bottom metal electrode and HfOx/TiN interface and the resistive switching behavior of RRAM devices, aiming to enhance the performance of stack integration. The research demonstrates that the concentration of oxygen vacancies in HfOx layer affects the band bending and the formation of a Schottky barrier, potentially enabling dense, large-scale, and low-power memory integration with the ultra-thin-HfOx/TiN device stack.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Virginia Boix, Claudia Struzzi, Tamires Gallo, Niclas Johansson, Giulio D'Acunto, Zhihua Yong, Alexei Zakharov, Zheshen Li, Joachim Schnadt, Anders Mikkelsen, Jan Knudsen
Summary: In this study, electron beam induced fragmentation of borazine was used to synthesize amorphous BNx on graphene, providing insight into the use of electron beams for synthesis and lateral control of stable and inert layers in 2D heterostructures. The final structure exhibited thermal stability up to 1400 K and approximately 50 nm spatial control provided by the electron beam. This research opens up new possibilities for manufacturing electronic devices based on 2D materials.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Tao Xu, Kraen C. Adamsen, Zheshen Li, Lutz Lammich, Jeppe Lauritsen, Stefan Wendt
Summary: We used STM and XPS to investigate the molecular and electronic structure of submonolayer tungsten oxide on different TiO2 surfaces. The results show that the geometry of the tungsten oxide species depends on the supporting facet, and surface diffusion occurs at elevated temperatures. Additionally, the oxidation and reduction properties of thick and thin layers of tungsten oxide are different, with the reduction being influenced by the TiO2 surface and substrate defects.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Fabrizio Arciprete, Jos Emiel Boschker, Stefano Cecchi, Eugenio Zallo, Valeria Bragaglia, Raffaella Calarco
Summary: In this study, a generalized guideline is identified to predict the interaction between two-dimensional layered materials and substrate surfaces, opening the way for the design and mastering of vdW epitaxial growth of 2D heterostructures.
ADVANCED MATERIALS INTERFACES
(2022)
Article
Chemistry, Physical
Daniel Garcia Rodriguez, Michael Gleeson, Jeppe V. Lauritsen, Zheshen Li, Xin Yu, J. W. Hans Niemantsverdriet, C. J. Kees-Jan Weststrate
Summary: Thin iron films on Cu(1 0 0) were carburized using ethylene to produce pure iron carbide surfaces. Carbon can be deposited on thin films up to a certain thickness, and it affects the structure and surface chemistry of the film.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Electrical & Electronic
Jos E. Boschker, Uwe Spengler, Peter Ressel, Martin Schmidbauer, Anna Mogilatenko, Andrea Knigge
Summary: The stability of ZnSe-passivated ridge-waveguide lasers (RWLs) cleaved under different conditions was compared in this study. It was found that RWLs cleaved in ultra-high vacuum exhibited superior performance due to reduced defects at the interface between ZnSe and the cleaved facet.
IEEE PHOTONICS JOURNAL
(2022)
Article
Chemistry, Physical
Pierre-Marie Deleuze, Helene Magnan, Antoine Barbier, Zheshen Li, Alberto Verdini, Luca Floreano, Bruno Domenichini, Celine Dupont
Summary: In this paper, synchrotron radiation photoemission techniques were used to investigate the properties of the Ba 4d components, Ba(alpha) and Ba(beta). Different behaviors were observed for Ba(alpha) and Ba(beta) in photoelectron diffraction experiments. DFT calculations supported the findings, showing that Ba(alpha) mainly originates from the topmost BaO layer, while Ba(beta) comes predominantly from the surface BaO plane.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Jinping Hu, Hongbing Wang, Zhaofeng Liang, Huan Zhang, Chaoqin Huang, Lei Xie, Zheshen Li, Zheng Jiang, Han Huang, Fei Song
Summary: Considerable attention has been paid to on-surface Ullmann coupling in the past decade. This study presents a new perspective on the coupling reactions of 2,7-dibromopyrene on bimetallic surfaces. The experiments show that self-assembly of Br2Py can be achieved on Bi-decorated Ag surfaces, and annealing promotes the dehalogenation of Br2Py. On Bi-Au surfaces, higher-temperature annealing is required to trigger the coupling reactions. This study provides new insights into the mechanism and controllable regulation of Ullmann coupling.
Article
Nanoscience & Nanotechnology
Hakon I. Rost, Ezequiel Tosi, Frode S. Strand, Anna Cecilie asland, Paolo Lacovig, Silvano Lizzit, Justin W. Wells
Summary: This study uses X-ray photoelectron diffraction to accurately determine the structural configuration of phosphorus dopants in subsurface silicon, which is of great interest as a silicon-based quantum computer platform. The growth of 6-layer systems with different doping levels is carefully studied and verified using X-ray photoelectron spectroscopy and low-energy electron diffraction. The results reveal that the subsurface dopants primarily substitute with silicon atoms from the host material, and no signs of carrier-inhibiting P-P dimerization are observed. This work not only settles a nearly decade-long debate about the dopant arrangement but also sheds light on the suitability of X-ray photoelectron diffraction for studying subsurface dopant structure.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Pierre-Marie Deleuze, Helene Magnan, Antoine Barbier, Zheshen Li, Alberto Verdini, Luca Floreano, Bruno Domenicuni, Celine Dupont
Summary: In this study, synchrotron radiation photoemission techniques were used to investigate the characteristics of the Ba 4d components. Different behaviors were observed for Ba(alpha) and Ba(beta), suggesting that they originate from different layers. These findings have important implications for understanding the surface structure and properties of materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Proceedings Paper
Engineering, Electrical & Electronic
Jos E. Boschker, Uwe Spengler, Peter Ressel, Anna Mogilatenko, Andrea Knigge
Summary: Comparison between lasers with different cleaning methods shows that ultra-high vacuum cleaving leads to superior facet stability.
27TH INTERNATIONAL SEMICONDUCTOR LASER CONFERENCE (ISLC 2021)
(2021)
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
