Article
Chemistry, Physical
Viacheslav Kalinovych, Md Saeedur Rahman, Lesia Piliai, Yuliia Kosto, Sascha L. Mehl, Tomas Skala, Iva Matolinova, Vladimir Matolin, Kevin C. Prince, Ye Xu, Nataliya Tsud
Summary: The adsorption of phenylphosphonic acid (PPA) on Cu(111) was studied and it was found that the dehydrogenated phenylphosphonic acid molecule (PP) is the dominant surface species in the temperature range 150-300 degrees C. The stable PP adlayer effectively protects the Cu(111) surface from oxidation. Furthermore, thermal treatment of the PPA adlayer leads to molecular decomposition and subsequent formation of phosphorus-rich species at higher temperatures.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Applied
Juan Pablo Simonovis, Adrian Hunt, Iradwikanari Waluyo
Summary: The study found that different reaction conditions in heterogeneous catalytic reactions lead to the presence of different reactants and products on the surface of Pt/Cu single-atom alloy, causing varying effects on the surface and chemical state of the catalyst.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
James Forsythe, Oleksandr Leiko, Vitalii Uvarov, Jan Skvara, Josef Myslivecek, Karel Masek, Viktor Johanek
Summary: Heteroepitaxial layers of ordered cobalt monoxide were prepared on single crystal Cu(111) substrate using two physical deposition methods. The structure and orientation of the CoO thin films were characterized, and the surface morphology was probed using scanning tunneling microscopy. It was found that only at low oxygen pressures could the cobalt monoxide phase be established on the Cu(111) surface.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Diyu Zhang, Charlotte Jansen, Otto T. Berg, Joost M. Bakker, Joerg Meyer, Aart W. Kleyn, Ludo B. F. Juurlink
Summary: This study investigates the coadsorption of oxygen and carbon monoxide on Cu(111) as a preliminary step to studying CO2 dissociation. The results show that the adsorption of oxygen affects the adsorption of CO, indicating the mechanism of surface oxidation. The findings provide valuable insights for understanding CO2 dissociation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Zhiyu Yi, Le Lin, Xuda Luo, Yanxiao Ning, Qiang Fu
Summary: Mixed oxides are important in heterogeneous catalytic processes, and understanding the interaction between different oxide components is crucial for synthesizing high-performance catalysts. This study introduces trace amounts of metallic Zn species into chromium oxide nanostructures and investigates their impact on the reducibility of the oxides. The results show that the addition of Zn can significantly lower the reduction temperature of the Cr oxides and enhance their reducibility.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Penghui Ji, Oliver MacLean, Gianluca Galeotti, Dominik Dettmann, Giulia Berti, Kewei Sun, Haiming Zhang, Federico Rosei, Lifeng Chi
Summary: This study systematically investigates the effects of oxygen on the synthesis of 3p-AGNRs, revealing a strong catalytic effect that reduces reaction temperature without degradation of the AGNRs. Utilizing Ullmann-type coupling on Cu(111), poly(para-phenylene) (3-AGNR) was synthesized and converted into wider 3p-AGNRs through lateral fusion. Scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy confirmed the formation of different ribbons, with regions of increased STM contrast attributed to the intercalation of Br atoms during lateral fusion.
SCIENCE CHINA-CHEMISTRY
(2021)
Article
Electrochemistry
Sheikh Idrees Ali, Sheikh Nazir Ahmad
Summary: In this study, Zn-Ni-Cu and Zn-Ni-Cu-TiB2 coatings were deposited on a mild steel substrate using HVOF thermal spray technique. Corrosion tests showed that both coatings exhibited corrosion resistance and developed less rust compared to the uncoated mild steel. Polarization and impedance tests confirmed the superior performance of the coatings in corrosive environments.
Article
Chemistry, Physical
Ivan Orozco, Erwei Huang, Mausumi Mahapatra, Rui Shi, Jindong Kang, Slavomir Nemsak, Sanjaya D. Senanayake, Ping Liu, Jose A. Rodriguez
Summary: The dissociative adsorption of methanol on Cu(111) and ultrathin Cu2O films was investigated using a combination of AP-XPS, STM, and DFT calculations. It was found that methanol adsorbed dissociatively on Cu(111) forming methoxy, formaldehyde, and formate, while on Cu2O/Cu(111) it decomposed into a wider variety of species due to interactions with lattice oxygen. The difference in reactivity was attributed to the presence of oxygen on the oxide surface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Ann Julie U. Holt, Sahar Pakdel, Jonathan Rodriguez-Fernandez, Yu Zhang, Davide Curcio, Zhaozong Sun, Paolo Lacovig, Yong-Xin Yao, Jeppe Lauritsen, Silvano Lizzit, Nicola Lanata, Philip Hofmann, Marco Bianchi, Charlotte E. Sanders
Summary: Through ARPES, direct measurements of the electronic dispersion of single-layer CoO2 were conducted, and the material was determined to be a moderately correlated metal. The study also discussed the effects of substrate and hydroxylation on the electronic structure of CoO2 SL.
Article
Chemistry, Physical
Chantal Hohner, Michal Ronovsky, Olaf Brummel, Tomas Skala, Bretislav Smid, Nataliya Tsud, Mykhailo Vorokhta, Kevin C. Prince, Josef Myslivecek, Viktor Johanek, Yaroslava Lykhach, Joerg Libuda
Summary: The reactive interaction of isopropanol with model catalysts reveals different effects on Co3O4(1 1 1) and Pt/Co3O4(1 1 1), which significantly impact the formation and control of selective channels.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Physical
M. Mammen, S. Jensen, M. Andersen, J. V. Lauritsen
Summary: The surface morphology and the atomic distribution of Cu and Zn on Cu(111) were investigated using scanning tunneling microscopy. Zn islands gradually dissolve, causing extensive element intermixing at room temperature and alloying of Zn at Cu lattice sites. An interlayer element exchange between Zn submonolayers in direct contact with Cu was observed and found to be driven by lattice strain and facilitated at the perimeter of Zn edges. The findings provide new insights into atomic-scale exchange for Zn/Cu bimetallic surfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Junjie Shi, Cameron J. Owen, Hio Tong Ngan, Siyu Qin, Vikram Mehar, Philippe Sautet, Jason F. Weaver
Summary: A single atom Ti-Cu(111) surface alloy can be generated by depositing small amounts of Ti onto Cu(111) at slightly elevated surface temperatures. Different structures of Ti are formed on the Cu(111) surface at different temperatures, and CO adsorbs differently on the single atom Ti-Cu(111) surface alloy and Cu-covered Ti-containing domains.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Bo-Hong Liu, Maximilian Huber, Matthijs A. van Spronsen, Miquel Salmeron, Hendrik Bluhm
Summary: By using ambient-pressure X-ray photoelectron spectroscopy (APXPS), we investigated the room-temperature chemisorption of oxygen on Cu(100) and Cu(111) surfaces. The results showed that Cu(100) is more active for oxygen dissociative chemisorption compared to Cu(111). The presence of a (2 root 2 x root 2)R45 degrees missing-row reconstruction layer on Cu(100) slows down the oxidation process.
APPLIED SURFACE SCIENCE
(2022)
Article
Multidisciplinary Sciences
Peter Amann, Bernhard Kloetzer, David Degerman, Norbert Koepfle, Thomas Goetsch, Patrick Loemker, Christoph Rameshan, Kevin Ploner, Djuro Bikaljevic, Hsin-Yi Wang, Markus Soldemo, Mikhail Shipilin, Christopher M. Goodwin, Joergen Gladh, Joakim Halldin Stenlid, Mia Boerner, Christoph Schlueter, Anders Nilsson
Summary: This study used X-ray photoelectron spectroscopy to investigate the active state of Zn in a Zn-Cu catalyst during CO2/CO hydrogenation and the nature of reaction intermediates. The results showed that CO2 hydrogenation preferentially formed ZnO clusters or nanoparticles, while pure CO hydrogenation resulted in the formation of a surface Zn-Cu alloy. CO played a specific role in the formation of the Zn-Cu alloy, which acted as an active phase in facilitating efficient CO2 methanol synthesis.
Article
Chemistry, Multidisciplinary
Hua Ji, Keliang Ren, Jia Yang, Yating Zhang, Guan Wang
Summary: By using the first-principles calculation method, this study investigated the doping effect of alloy elements Zn, Mg, and Cu on the Al (111) surface and their impact on the oxidation reaction. The results show that Zn, Mg, and Cu atoms stably combine with Al atoms, affecting the surface smoothness. The dissociative adsorption of O-2 molecules is influenced by the doping atoms and O-2 coverage. The migration of O atoms to the subsurface layer is hindered by Zn, Mg, Cu, and vacancy defect, resulting in different structures and thicknesses of the oxide film. The work function of the surface increases with the increase of O-2 coverage, with Zn and Cu atoms causing a faster increase. The research suggests that Zn and Mg may impede the oxidation reaction of the Al surface.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Hiroki Nakahara, Akiko Nomura, Shun Tokuda, Mami Okamura, Kiyoshi Fujisawa, Takanori Koitaya, Yasuhiro Yoshida, Shuhei Furukawa, Yutaka Hitomi
Summary: Nanosized mixed-metal zeolitic imidazolate frameworks (ZIFs) exhibit superoxide dismutase (SOD)-like catalytic activity due to their porous nature and numerous copper active sites. These nanoparticles have potent SOD-like activity and exceptional recyclability.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Naoki Nagatsuka, Shota Kamibashira, Noboru Shibata, Takanori Koitaya, Kazuya Watanabe
Summary: In this study, the coadsorption of oxygen atoms and water molecules on Pt(553) was investigated using vibrational sum-frequency generation spectroscopy. The results revealed the formation of hydroxyl species at the steps due to the dissociation of water molecules. The hydrogen bond network of the water and hydroxyl complex was proposed, and the proton configuration of the water network at the terrace was shown to be strongly influenced by oxygen decoration at the step.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Young Hyun Choi, Septia Eka Marsha Putra, Yuichiro Shiozawa, Shunsuke Tanaka, Kozo Mukai, Ikutaro Hamada, Yoshitada Morikawa, Jun Yoshinobu
Summary: The adsorption states and thermal process of methane on a stepped Pt surface were studied using TPD, IRAS, and DFT calculations. The adsorption energy for methane on the step site was found to be higher than that on the terrace site. IRAS spectrum showed distinct peaks for adsorbed methane on the step site, indicating different stretching and deformation modes. DFT calculations suggested that the most stable adsorption structure was a 2H structure with elongated C-H bonds towards the Pt step atom, indicating slight activation of the adsorbed methane.
Article
Chemistry, Multidisciplinary
Yoshiaki Ishihara, Takanori Koitaya, Yuto Hamahiga, Wataru Sugimoto, Susumu Yamamoto, Iwao Matsuda, Jun Yoshinobu, Ryo Nouchi
Summary: This study reports on the successful induction and electrical detection of methane oxidation reaction at room temperature using IrO2 nanosheets. The electrical resistance of the atomically thin IrO2 nanosheet films decreases upon exposure to methane and disappears when simultaneously exposed to oxygen, indicating the oxidation of methane using lattice oxygen of the nanosheets. The ability of IrO2 nanosheets to oxidize methane down to 300 K is confirmed, making it an important example of monitoring chemical reactions using electrical resistance changes.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Chemistry, Physical
Fumihiko Ozaki, Shunsuke Tanaka, Younghyun Choi, Wataru Osada, Kozo Mukai, Mitsuaki Kawamura, Masahiro Fukuda, Masafumi Horio, Takanori Koitaya, Susumu Yamamoto, Iwao Matsuda, Taisuke Ozaki, Jun Yoshinobu
Summary: Sulfur vacancies on an MoS2 basal plane significantly affect device performance and catalytic activity. This study investigates the electronic states of sulfur vacancies using AP-XPS and density functional theory calculations. The results provide insights into the changes in electronic states induced by sulfur vacancy formation and offer guidance for sulfur vacancy engineering.
Article
Chemistry, Physical
Takanori Koitaya, Kohei Yamamoto, Tomoya Uruga, Toshihiko Yokoyama
Summary: Operandospectroscopy is a powerful technique for characterizing heterogeneous catalysts under working conditions. In this study, ambient-pressure hard X-ray photoelectron spectroscopy (AP-HAXPES) was used to investigate an industrial copper-zinc-alumina methanol synthesis catalyst. The results revealed the surface chemical states and adsorbed intermediates during the catalytic reaction. The findings provide valuable insights into the dynamic behavior of heterogeneous catalysts.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Muhammad Rifqi Al Fauzan, Thanh Ngoc Pham, Harry Handoko Halim, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa
Summary: In this study, the NO reduction reaction on different Cu surfaces was investigated at various temperatures. It was found that the reaction can occur through monomer dissociation and dimer-mediated dissociation pathways. During the cold start period, dimer-mediated dissociation is the predominant reaction, while at typical catalyst temperatures, monomer dissociation also takes place, leading to a decrease in NO conversion.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Changqing Ye, Takuma Hattori, Yuji Hamamoto, Pawel Krukowski, Kouji Inagaki, Akira Saito, Hideji Osuga, Yoshitada Morikawa, Yuji Kuwahara
Summary: Chiral recognition behavior leading to the formation of self-assembled zigzag chain structures of rac-[7]thiaheterohelicene on the Ag(111) surface was investigated using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. DFT calculations showed weak interaction between the molecule and the Ag surface, suggesting physisorption of the molecule on the surface. MD simulations provided insight into the initial formation process of the ordered structures, supporting experimental observations. Heterochiral dimers, formed through pi-pi interaction, were identified as crucial building blocks for long-range zigzag chains with alternate arrangement of different enantiomers. The interaction among neighboring chains and the most preferable arrangement of 2D ordered structures were also elucidated.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Condensed Matter
Luong Thi Ta, Yoshitada Morikawa, Ikutaro Hamada
Summary: The electronic and optical properties of the hydrogen boride sheet were studied using the many-body perturbation theory with the perturbative GW (G(0)W(0)) approximation. It was found that the hydrogen boride sheet exhibits a semimetallic electronic structure, confirming previous theoretical studies. Additionally, the optical spectrum calculated based on quasiparticle energies agrees well with experimental results. This work suggests that the G(0)W(0) approximation may be valuable for predicting precise electronic and optical properties of the hydrogen boride sheet and its derivatives.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Condensed Matter
Harry H. Halim, Ryo Ueda, Yoshitada Morikawa
Summary: The formation of Cu clusters on the Cu(111) surface through adsorbate-induced surface transformation is investigated using molecular dynamics simulations driven by a machine-learning force-field. The simulations show that CO exposure is crucial for the formation of clusters, with no clusters formed on the clean Cu surface even at high temperature. The effect of temperature on cluster formation is also studied.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Multidisciplinary
Yuta Murotani, Natsuki Kanda, Tomohiro Fujimoto, Takuya Matsuda, Manik Goyal, Jun Yoshinobu, Yohei Kobayashi, Takashi Oka, Susanne Stemmer, Ryusuke Matsunaga
Summary: We experimentally investigate the origin of the anomalous Hall conductivity in Cd3As2, a three-dimensional Dirac semimetal, driven by circularly polarized light. Our results show that direct photocurrent generation assisted by the terahertz electric field dominates, while the contribution from the Floquet-Weyl nodes is minor when the driving light is in resonance with interband transitions. We propose a generally applicable classification of microscopic mechanisms for light-induced anomalous Hall conductivity.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Miwa Hikichi, Junpei Takeshita, Natsumi Noguchi, Shin-ichi Ito, Yukihiro Yasuda, Luong Thi Ta, Kurt Irvin M. Rojas, Iwao Matsuda, Satoshi Tominaka, Yoshitada Morikawa, Ikutaro Hamada, Masahiro Miyauchi, Takahiro Kondo
Summary: Hydrogen boride (HB), a freestanding 2D hydrogenated-borophene (borophane) polymorph, is synthesized via ion exchange. Control of the BHB/BH bond ratio in HB sheets is achieved by adjusting the volume of ion-exchange resin during synthesis. The ability to control the BHB/BH bond ratio provides new avenues for optimizing the properties of HB sheets for various applications.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Yasuyuki Yamada, Kentaro Morita, Takuya Sugiura, Yuka Toyoda, Nozomi Mihara, Masanari Nagasaka, Hikaru Takaya, Kiyohisa Tanaka, Takanori Koitaya, Naoki Nakatani, Hiroko Ariga-Miwa, Satoru Takakusagi, Yutaka Hitomi, Toshiji Kudo, Yuta Tsuji, Kazunari Yoshizawa, Kentaro Tanaka
Summary: A biomimetic catalyst based on a mu-nitrido-bridged iron phthalocyanine dimer stacked onto a graphite surface showed high catalytic methane oxidation activity, even at room temperature. The activity was almost 50 times higher than other molecule-based catalysts and comparable to certain natural enzymes in the presence of H2O2. The stacking of the catalyst onto graphite facilitated electron transfer from methane, leading to enhanced catalytic activity.
Article
Materials Science, Multidisciplinary
Yuelin Wang, Thanh Ngoc Pham, Harry H. Halim, Likai Yan, Yoshitada Morikawa
Summary: Finding alternative electrocatalysts to replace expensive platinum for oxygen reduction reaction (ORR) is crucial for the development of fuel cells. Nitrogen-doped graphdiyne (GDY) has shown promising ORR electrocatalytic activity, but the roles of different nitrogen dopants in mediating the ORR are still unclear. In this study, we systematically investigated the ORR mechanism on nitrogen-doped GDY supported on graphene with solvation effect. Our results provide valuable insights into the reaction mechanisms of ORR at the solid/liquid interface on nitrogen-doped GDY surface.
MATERIALS ADVANCES
(2023)
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.