Article
Metallurgy & Metallurgical Engineering
Oleksandr Kovtun, Mykyta Levchenko, Erik Oldinski, Martin Graebner, Olena Volkova
Summary: The study investigates the reduction swelling index (RSI) of iron ore pellets in a forming gas atmosphere and compares it with that in pure H-2. Experimental results show that the RSI increases with increasing temperature in both H-2 and N-2/H-2 atmospheres. The maximum swelling is reached earlier in the H-2 reduction process compared to the N-2/H-2 atmosphere.
STEEL RESEARCH INTERNATIONAL
(2023)
Article
Chemistry, Physical
Junge Yun, Zhangfa Tong, Xiaomei Hu, Cheng Zhao, Chengxian Liu, Dingsheng Chen, Hanbing Zhang, Zhihang Chen
Summary: In this study, the Mo(0.3)-CrCeOx catalyst was synthesized using the citric acid method, and the effect of Mo doping on the catalyst performance was investigated. Mo doping was found to improve the catalyst's sulfur resistance and N-2 selectivity by promoting the generation of the active intermediate cis-N2O22- through modulating the catalyst basicity. The improved performance was attributed to the formation of a Mo-O-Ce structure and the generation of more strong acid sites.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Nanoscience & Nanotechnology
Yongyang Sun, Yubo Wang, Wenyan Liang, Liang He, Fangxin Wang, Dongyu Zhu, Huanyu Zhao
Summary: This study prepares superhydrophobic surfaces with heating capability and excellent water-repellent, anti-icing, and icephobic performances at low temperatures. The triple icephobicity can be activated even at low temperatures by applying voltage. The heating property of the superhydrophobic surface can release the mechanical interlocking force between the surface and ice.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Astronomy & Astrophysics
Carlos Santander, Otoniel Denis-Alpizar, Carlos Cardenas
Summary: This study aims to present a potential energy surface for the C-3 + H-2 complex, investigate the dynamics of the system, and report rate coefficients for the collision of C-3 with para- and ortho-H-2 at low temperatures.
ASTRONOMY & ASTROPHYSICS
(2022)
Article
Thermodynamics
Ran Sui, John Mantzaras, Chung K. Law, Rolf Bombach, Meysam Khatoonabadi
Summary: The experimental and numerical investigation on the catalytic and gas-phase combustion of fuel-lean H 2 /CO/O 2 /N 2 mixtures over palladium revealed a transport-limited catalytic conversion of H 2 and CO at all operating conditions. The establishment of appreciable homogeneous combustion was confirmed only at lower pressures, with diminishing gas-phase contribution as pressure increased.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Crystallography
Paulo H. B. Brant Carvalho, Amber Mace, Inna Martha Nangoi, Alexandre A. Leitao, Chris A. Tulk, Jamie J. Molaison, Ove Andersson, Alexander P. Lyubartsev, Ulrich Haeussermann
Summary: The high pressure structural behavior of H-2 and Ne clathrate hydrates was investigated, and the transitions of H-2 and Ne hydrates under different pressure and temperature conditions were observed.
Article
Chemistry, Physical
Keitaro Tatsukawa, Toshiaki Nagata, Masato Yamaguchi, Ken Miyajima, Fumitaka Mafune
Summary: The reactions of NO adsorbed on Irn+ and IrnO+ (n = 3-7) at high temperatures were studied using gas-phase thermal desorption spectrometry. Sequential release of NO molecules was observed after heating. Heating above 800 K resulted in the release of N2 molecules from Ir5+ and Ir6+ clusters after the reduction-decomposition of NO. Similar reactions were found on Rhn+ clusters. Ir7O+, which was slightly oxidized, showed high activity for NO reduction, indicating its uniqueness among Ir clusters.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Astronomy & Astrophysics
Otoniel Denis-Alpizar, Ernesto Quintas-Sanchez, Richard Dawes
Summary: In this study, rate coefficients for the HCS+ + H-2 system were reported for the first time, providing detailed understanding of the collisional dynamics between HCS+ and H-2 at low temperatures. The influence of these calculated rate coefficients on the determination of critical densities was analyzed, and significant differences from scaling the rates from HCS+ in collision with He were found.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Wei Zhang, Yun Hang Hu
Summary: In this study, the structure change of LNCA under elevated temperatures in air and H2 atmospheres was evaluated. It was found that LNCA exhibited excellent stability in ambient air, but decomposed into LiOH and NiO/CoO solid solution in H2 atmosphere, followed by reduction to Ni/Co alloy. LNCA can be a stable cathode and a suitable precursor for the in-situ formation of Ni/Co-based anodes for CFCs.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
Peiyu Li, Yanjun Li, Jianwen Yu, Peng Gao, Yuexin Han
Summary: This study investigates the low-temperature hydrogen reduction process of natural magnetite in a fluidized bed and characterizes the reduction kinetics, phase transformation, and micro-structure changes. The results show that magnetite can be reduced to metallic iron in one step within a certain temperature range, and the reaction rate increases with temperature. The one-step reduction of magnetite is controlled by the phase boundary reaction and has a low apparent activation energy. Microstructural analysis reveals the development of micropores and cracks on the particle surface during the reduction reaction, and the porous metallic iron that wraps around the dense magnetite core promotes hydrogen penetration and continued reaction.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Astronomy & Astrophysics
Sandor Demes, Francois Lique, Alexandre Faure, Floris F. S. van der Tak, Claire Rist, Pierre Hily-Blant
Summary: In this study, the collisional excitation of the hydronium cation in interstellar environments was investigated, and new collisional rate coefficients were provided. Analysis of state-to-state collisional data for rotational de-excitation and radiative transfer calculations showed significant impacts on the brightness and excitation temperatures of H3O+. The calculated rate coefficients can help in recalculating the column density of hydronium in interstellar clouds, leading to a better understanding of interstellar water and oxygen chemistry.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Thermodynamics
Maria Virginia Manna, Pino Sabia, Giancarlo Sorrentino, Tullio Viola, Raffaele Ragucci, Mara de Joannon
Summary: The study investigates the effects of hydrogen on ammonia oxidation and thermokinetic instabilities. The results show that hydrogen only moderately enhances the reactivity of the system at low-intermediate temperatures. Numerical simulations are able to predict the main features of NH3/H-2 oxidation, although the description of low-intermediate temperature oxidation chemistry is highly dependent on the reaction mechanism.
COMBUSTION AND FLAME
(2022)
Article
Green & Sustainable Science & Technology
Rui Lu, Guangxin Wu, Jieyu Zhang
Summary: An environmentally friendly gaseous reduction method was used to remove the oxide scale of steel, with isothermal hydrogen reduction of high-strength steel investigated at temperatures ranging from 500°C to 800°C. Results indicated a transformation in the oxide phase composition with temperature, leading to changes in surface morphology and pore size. The addition of carbon to the reduction system promoted the reduction process, reducing energy consumption in steel production.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Chemistry, Physical
Nobuya Suganuma, I. Tyrone Ghampson, Hiroki Miura, Junichi Murakami, Kyoko K. Bando, Tetsuya Kodaira, Tatsuya Yamasaki, Atsushi Takagaki, Tatsumi Ishihara, Tetsuya Shishido
Summary: Platinum nanoparticles supported on various metal oxides were investigated for the catalytic activation of methane with nitric oxide at low temperatures and atmospheric pressure. The presence of hydrogen cyanide (HCN) was detected only on the (theta + gamma)-Al2O3-supported Pt catalyst. The difference in catalytic behavior for C-N coupling was found to be related to the relative concentrations of adsorbed CHx and NO species.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Christine Lochmann, Markus Notzold, Robert Wild, Mauro Satta, Ersin Yurtsever, Francesco A. Gianturco, Roland Wester
Summary: We report the three-body reaction rate of C-2- with H-2 producing C2H- measured in a cryogenic ion trap. The experimentally determined termolecular rate coefficient follows a temperature dependence of center dot(T/T)b 0 with T0 = 20 K. Accurate ab initio calculations and variational transition state theory calculations were performed to explain the dominance of three-body effects in the reaction mechanism and reproduce the experimentally determined reaction coefficients.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Ayako Iino, Atsushi Takagaki, Ryuji Kikuchi, S. Ted Oyama, Kyoko K. Bando
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Physical
Makoto Minohara, Akane Samizo, Naoto Kikuchi, Kyoko K. Bando, Yoshiyuki Yoshida, Yoshihiro Aiura
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Vibin Vargheese, Junichi Murakami, Kyoko K. Bando, I. Tyrone Ghampson, Gwang-Nam Yun, Yasukazu Kobayashi, S. Ted Oyama
JOURNAL OF CATALYSIS
(2020)
Article
Chemistry, Physical
William J. Movick, Gwang-Nam Yun, Vibin Vargheese, Kyoko K. Bando, Ryuji Kikuchi, S. Ted Oyama
Summary: Bimetallic CoPdP phosphides supported on KUSY zeolites showed high catalytic activity and selectivity, with Pd aiding the reduction of Co to form CoPdP alloys, and synergistic effects observed between Co and Pd.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Physical
S. Ted Oyama, Gwang-Nam Yun, So-Jin Ahn, Kyoko K. Bando, Atsushi Takagaki, Ryuji Kikuchi
Summary: This study presents a general method for analyzing whether an adsorbed species is a reactive intermediate in hydrogenation or oxidation reactions, providing order-of magnitude estimates of the rate of reaction. The example of hydrodeoxygenation of gamma-valerolactone using a Ni2P/MCM-41 catalyst demonstrates the application of in situ infrared and X-ray absorption spectroscopy to characterize reaction intermediates.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Physical
Akane Samizo, Makoto Minohara, Naoto Kikuchi, Kyoko K. Bando, Yoshihiro Aiura, Ko Mibu, Keishi Nishio
Summary: The study revealed a correlation between the amount of oxygen vacancy (V-O(center dot center dot)) and crystal structure in Sn-Nb complex oxides, indicating a higher concentration of V-O(center dot center dot) in p-type Sn2Nb2O7 compared to p-type SnNb2O6, affecting hole-generation efficiency. Evaluation of Sn-O bond strength suggested a dependence of V-O(center dot center dot) formation on crystal structure, emphasizing the importance of designing materials with a focus on the local structure around Sn ions to prevent the formation of V-O(center dot center dot) in p-type Sn2+ oxides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Tatsuya Yamasaki, Atsushi Nishida, Nobuya Suganuma, Yang Song, Xiaohong Li, Junichi Murakami, Tetsuya Kodaira, Kyoko K. Bando, Tatsumi Ishihara, Tetsuya Shishido, Atsushi Takagaki
Summary: This study demonstrated the conversion of methane to hydrogen cyanide at low temperatures using NO and a Pt/Al2O3 catalyst, yielding higher HCN production rates and stability compared to traditional methods. In situ X-ray absorption fine structure analyses indicated that specific adsorbates on the catalyst were temperature-dependent and the presence of Pt-CN species correlated with the material's reactivity.
Article
Chemistry, Physical
Junichi Murakami, Vibin Vargheese, Kyoko K. Bando
Summary: This study provides spectroscopic evidence that cationic sites play a crucial role in the activation of methane in the oxidation process, contributing to a better understanding of conversion of methane to valuable products.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Ming Zhao, Yang Song, Daiki Higashikubo, Masanaru Moriyama, Hiroyuki Imai, Kyoko Bando, Atsushi Takagaki, Xiaohong Li
Summary: Experimental results indicate that the bimetal oxide catalyst shows high performance in selectively converting CH4 to formaldehyde, while the monometal oxide catalyst primarily generates CO2.
MOLECULAR CATALYSIS
(2022)
Article
Energy & Fuels
Tatsuya Yamasaki, Atsushi Takagaki, Tetsuya Shishido, Kyoko K. Bando, Tetsuya Kodaira, Junichi Murakami, Jun Tae Song, Eiki Niwa, Motonori Watanabe, Tatsumi Ishihara
Summary: The effect of platinum nanoparticle size on the conversion of methane into hydrogen cyanide using nitric oxide as an oxidant was investigated. It was found that catalysts with larger particle size exhibited higher selectivity for HCN. One reason for this is the suppression of the sequential reaction of HCN to CO2 and ammonia.
JOURNAL OF THE JAPAN PETROLEUM INSTITUTE
(2022)
Article
Chemistry, Physical
I. Tyrone Ghampson, Gwang-Nam Yun, Arisa Kaneko, Vibin Vargheese, Kyoko K. Bando, Tetsuya Shishido, S. Ted Oyama
Summary: The catalytic partial oxidation of methane to dimethyl ether (DME) was studied using different catalysts and reactant conditions. The choice of catalyst support and oxidants had a significant impact on the selectivity and catalytic activity of the reaction.
Article
Chemistry, Applied
Tetsuya Kodaira, Takuji Ikeda, Chikako Sekiguchi, Kyoko K. Bando, Koji Nishi
Summary: Soaking GaPO4-LTA crystals in water can transform them into an amorphous phase with the same cubic morphology. The resulting am-GaPO particles incorporate water molecules and have a small surface area mainly on the particle surface.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Chemistry, Physical
I. Tyrone Ghampson, Hiroki Miura, Junichi Murakami, Kyoko K. Bando, Tetsuya Kodaira, Atsushi Takagaki, Tatsumi Ishihara, Tetsuya Shishido
Summary: This study investigates the activation of methane with nitric oxide on Au-Pt nanoparticles supported on alumina. The reaction produces HCN through C-H bond cleavage, NO dissociation, and C-N coupling reactions. The catalysts with different Au/Pt ratios have similar particle morphology and bulk properties but exhibit differences in electronic and geometric surface properties due to Au surface enrichment. The relative proportion of electron-deficient Pt sites on the catalysts' surface correlates with their activity for CH4 conversion and HCN formation.
Article
Chemistry, Physical
Nobuya Suganuma, I. Tyrone Ghampson, Hiroki Miura, Junichi Murakami, Kyoko K. Bando, Tetsuya Kodaira, Tatsuya Yamasaki, Atsushi Takagaki, Tatsumi Ishihara, Tetsuya Shishido
Summary: Platinum nanoparticles supported on various metal oxides were investigated for the catalytic activation of methane with nitric oxide at low temperatures and atmospheric pressure. The presence of hydrogen cyanide (HCN) was detected only on the (theta + gamma)-Al2O3-supported Pt catalyst. The difference in catalytic behavior for C-N coupling was found to be related to the relative concentrations of adsorbed CHx and NO species.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Yoshihiro Aiura, Kenichi Ozawa, Yasuhisa Tezuka, Makoto Minohara, Akane Samizo, Kyoko Bando, Hiroshi Kumigashira, Kazuhiko Mase
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
