Article
Chemistry, Multidisciplinary
Yongfang Sun, Yunlei Chen, Xiangyu Zhang, Yurong He, Zhongxian Qiu, Wentao Zheng, Fei Wang, Haijun Jiao, Yong Yang, Yongwang Li, Xiaodong Wen
Summary: In this study, a new metal catalyst based on LaCoSiHx with enhanced electronic structure was prepared for the CO2 methanation reaction, showing superior catalytic performance. The electron transfer from the catalysts into the antibonding orbital of CO2 and CO is the key mechanism for the enhanced carbon-oxygen bond activation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Materials Science, Multidisciplinary
V. E. Ovcharenko, A. A. Kozulin, K. O. Akimov, K. V. Ivanov
Summary: A numerical simulation was used to investigate the distribution of shear strains in the Ni3Al intermetallic compound billet during crystallization under high temperature synthesis. It was found that both maximal values of shear strains and minimum grain size occur at the edges of the billet, indicating the correctness of the model used.
MECHANICS OF MATERIALS
(2021)
Article
Engineering, Chemical
Ying Wang, Wenjuan Zheng, Baojun Wang, Lixia Ling, Riguang Zhang
Summary: This study investigated the catalytic performance of PdM (M = Cu, Ag, Au) IMCs with different Pd/M ratios in the C2H2 semi-hydrogenation reaction using DFT calculations. The results showed that Pd1Cu3, Pd1Ag1 and Pd1Au1 IMCs catalysts exhibited better activity and selectivity, with PdCu3 as the most suitable catalyst due to the presence of surface isolated Pd atoms as active sites. This research provides valuable insights for the design of IMCs-containing Pd catalysts in C2H2 semi-hydrogenation, with broad implications for the development of such catalysts.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Physical
Akira Oda, Takahisa Fujita, Yuta Yamamoto, Kyoichi Sawabe, Atsushi Satsuma
Summary: A strategy for achieving efficient catalytic hydrogenation of toluene by controlling the structure of Pt single-atom alloy catalysts is reported, which can significantly reduce the demand for expensive and rare Pt and improve the performance of the catalyst.
Article
Chemistry, Physical
Yasukazu Kobayashi, Shota Yokoyama, Ryo Shoji
Summary: TiNi alloy powder with a core-shell structure, consisting of TiNi core and TiOx-rich shell, was prepared by directly reducing commercial NiTiO3 using CaH2 reducing agent. It exhibited good catalytic activity in hydrogenation reactions with high recyclability and stability.
Article
Chemistry, Physical
Kenji Iwase, Kazuhiro Mori
Summary: Y-Co intermetallic compounds and their hydrides were investigated for magnetic materials, where the existence of Y5Co19 was established in the phase diagrams. The crystal structure of Y5Co19 was determined to be Ce5Co19-type, with a hydrogen capacity of 0.63 H/M and two plateaus observed in the P-C isotherm. Two hydride phases, Y5Co19H3.8 and Y5Co19H14.9, were discovered with structural models similar to the original alloy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Kacho Imtiyaz Ali Khan, Ram Singh Yadav, Himanshu Bangar, Akash Kumar, Niru Chowdhury, Prasanta Kumar Muduli, Pranaba Kishor Muduli
Summary: In this study, we investigate the growth of Fe3Sn2 thin films on Si/SiO2 substrates with two different seed layers (Ta and Pt). We find that Pt/Fe3Sn2 thin films form a pure ferromagnetic phase with higher saturation magnetization and exhibit an anomalous Hall coefficient that is two orders of magnitude higher than traditional ferromagnets. These results are important for the development of novel topological spintronic devices.
Article
Chemistry, Physical
Yuanjun Song, Siris Laursen
Summary: In our prior studies, Ni + Ga IMCs were identified as promising wet reforming catalysts with ideal product distributions and stability. This study aimed to understand the surface chemistry and control of oxidation steps of Ni + Ga IMCs in order to optimize the production of CO and CO2. Additionally, a kinetic parameter was developed to predict coke formation and catalyst stability with high accuracy.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Physical
S. A. Nikitin, N. Yu. Pankratov, A. I. Smarzhevskaya, J. Cwik, Yu. S. Koshkidko, A. Yu. Karpenkov, D. Yu. Karpenkov, Yu. G. Pastushenkov, K. Nenkov, K. Rogacki
Summary: This paper presents a study on the magnetic properties and magnetocaloric effect (MCE) of the rare-earth ferrimagnetic Dy2Fe10Al7 compound. The study shows a change in the sign of MCE from positive to negative near the compensation temperature. The temperature and field dependencies of MCE in rare-earth ferrimagnet were found to differ from those in ferromagnetic materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Electrical & Electronic
Kai-kai Xu, Liang Zhang, Nan Jiang
Summary: This study evaluated the effect of adding carbon nanotubes on the intermetallic compound (IMC) formation between Sn-xCNTs solder and a copper substrate. The results showed that 0.075 wt% of CNTs can inhibit the growth of Cu6Sn5, refine the microstructure of solder joints, and reduce the thickness of Cu6Sn5 and Cu3Sn during reflow and aging. The IMC growth activation energy for Sn solder is 33.256 kJ/mol, while that for Sn-0.075CNTs composite solder is 58.19 kJ/mol.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Nilanjan Roy, Saroj Kumari, Ritobroto Sikdar, Anjali Sharma, Harshit, Sivaprasad Ghanta, Sudhanshu Sharma, Parag A. Deshpande, Partha P. Jana
Summary: Ni3GaSb is a compound with specific crystal structure, where the interaction between Ni-Sb and Ni-Ga plays a significant role in its electronic structure and stability. In catalytic activity testing, Ni3GaSb shows high selectivity towards acetylene hydrogenation reaction.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Xiao-Tian Li, Lin Chen, Cheng Shang, Zhi-Pan Liu
Summary: In this study, the surface status of the PdAg alloy catalyst under reaction conditions was clarified, and a high-performance Pd1Ag3 catalyst supported by rutile-TiO2 was screened out. Additionally, the bulk and surface phase diagrams of Pd-Ag-H under reaction conditions were explored, providing insights for the rational design of better catalysts.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Wei Liu, Yusen Yang, Lifang Chen, Enze Xu, Jiaming Xu, Song Hong, Xin Zhang, Min Wei
Summary: This study demonstrates the superior catalytic performance of a NiMo intermetallic compound (IMC) catalyst in furfural hydrodeoxygenation (HDO) to 2-methylfuran (2-MF), highlighting the decisive effect of atomically-ordered active sites on activation of oxygen-containing functional groups and product selectivity. The ordered Ni-Mo bimetallic sites in IMC facilitate the activation and cleavage of C-OH bonds in intermediates, leading to enhanced production of 2-MF, which can potentially be extended to catalytic upgrading of biomass-derived platform molecules.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Carlos Quilis, Noelia Mota, Barbara Pawelec, Elena Millan, Rufino M. Navarro Yerga
Summary: In this study, intermetallic PdZn-ZnO catalysts were synthesized and the effect of ZnO content on methanol yield was investigated. The results showed that the characteristics of ZnO particles and the contacts between PdZn and ZnO particles played important roles in enhancing methanol production.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Chemistry, Physical
Jae Won Sim, Jae Hyuk Kim, Chan Hee Park, Jae-Keun Hong, Jong-Taek Yeom, Sang Won Lee
Summary: In this study, the impact of phase conditions on the tensile behaviors of Ti-Cu alloys was investigated. The results showed that the mechanical properties of the alloys were strongly influenced by the Cu content in alpha lath, which depended on the volume of Ti2Cu. A higher volume of Ti2Cu resulted in lower Cu content in alpha lath, leading to higher elongation and lower strength. Additionally, Ti2Cu exhibited superior antibacterial properties compared to Cu-supersaturated alpha lath. This study provides new insights for the design of Ti-Cu alloys as biomaterials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Dae-Yeong Kim, Hyungwon Ham, Xiaozhong Chen, Shuai Liu, Haoran Xu, Bang Lu, Shinya Furukawa, Hyun-Ha Kim, Satoru Takakusagi, Koichi Sasaki, Tomohiro Nozaki
Summary: Using nonthermal plasma (NTP) for CO2 hydrogenation is a promising approach to overcome the limitations of traditional thermal catalysis. This study investigates the catalytic surface reaction dynamics of NTP-activated CO2 hydrogenation using experimental and computational methods. The results show that NTP greatly improves CO2 conversion and selectivity compared to thermal conditions, and breaks the thermodynamic equilibrium limitation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Thanh Ngoc Pham, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa
Summary: This study investigates the coadsorption and complex formation of nitric oxide (NO) and water (H2O) on Cu(111) using theoretical methods. The results show that mixed nNO-mH(2)O complexes on Cu(111) are more stable than separated NO and H2O clusters due to attractive NO-H2O and NO-NO interactions. Hydrogen bonding and NO-NO interaction play crucial roles in the coadsorption.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Applied
Kenji Yoshida, Ikutaro Hamada, Kazuhiko Hirakawa
Summary: We report charge-state-dependent electron transport through single C-60 molecule transistors with ferromagnetic Ni electrodes. We have found that adding an extra electron to the equilibrium state of the C-60 molecule significantly enhances the coupling between the molecule and the Ni electrodes. Furthermore, the magnetization configuration of the Ni electrodes also modulates the hybridization in the strong coupling region, resulting in a large change in conductivity upon magnetization reversal. This work demonstrates the great potential of ferromagnetic metal electrodes in controlling the transport characteristics of single molecule transistors through modulation of charge states and/or magnetization configurations.
APPLIED PHYSICS EXPRESS
(2022)
Review
Chemistry, Multidisciplinary
Yuki Nakaya, Shinya Furukawa
Summary: This review provides a comprehensive disciplinary framework for alloy catalysis, including the classification of alloy materials, the roles of alloying in catalysis, and the design of functional catalysts. By analyzing from both materials and reactions, it helps to enhance the understanding of alloy catalysis chemistry.
Review
Chemistry, Multidisciplinary
Feilong Xing, Shinya Furukawa
Summary: The oxidative dehydrogenation of propane using CO2 is a promising technique for high-yield propylene production and CO2 utilization. However, metal oxide-based catalysts suffer from rapid deactivation and low selectivity. Metallic nanoparticle catalysts have received increasing attention due to their unique properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Yuki Nakaya, Eigo Hayashida, Hiroyuki Asakura, Satoru Takakusagi, Shunsaku Yasumura, Ken-ichi Shimizu, Shinya Furukawa
Summary: In this study, a new class of heterogeneous catalysts using high-entropy intermetallics (HEIs) was reported, which can significantly enhance the catalytic stability of propylene and suppress the side reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Azim Fitri Zainul Abidin, Ikutaro Hamada
Summary: It has been established that nitrogen coordinated transition metal moieties are responsible for higher catalytic activity in the oxygen reduction reaction. However, there is variation in the results obtained from density functional theory calculations, causing controversy. This study assesses the accuracy of different exchange-correlation functionals and finds that a proper choice of functional is crucial for precise description of catalytic activity.
Article
Chemistry, Multidisciplinary
Yuki Nakaya, Eigo Hayashida, Ruikun Shi, Ken-ichi Shimizu, Shinya Furukawa
Summary: The role of subsurface carbon and the synergistic effects of Au and KOAc in the acetoxylation of ethylene have been investigated. The presence of subsurface carbon in Pd-Au/SiO2 catalyst was found to enhance the catalytic performance in VAM synthesis. Experimental and theoretical analysis also suggests that the coupling reaction between acetate and ethylene is effectively promoted by the synergistic contributions of Au and interstitial carbon, inhibiting ethylene dehydrogenation and CO2 formation. These insights provide new possibilities for the design of catalysts with improved catalytic performance.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Jianshuo Zhang, Yuki Nakaya, Ken-ichi Shimizu, Shinya Furukawa
Summary: Electric field catalysis using surface proton conduction is an effective method to break the thermodynamic equilibrium limitation in propane dehydrogenation. This study proposes a catalyst design concept by doping Sm into TiO2 surface to increase surface proton density and deposit Pt-In alloy for better proton collision and propylene formation. The results show that doping an appropriate amount of Sm greatly enhances the catalytic activity in electroassisted propane dehydrogenation at low temperature, achieving a propylene yield of 19.3% compared to the thermodynamic equilibrium yield of 0.5%.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(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, Physical
Ke Liu, Feilong Xing, Yiying Xiao, Ning Yan, Ken-ichi Shimizu, Shinya Furukawa
Summary: A pseudo-binary alloy catalyst (Ni0.5Co0.5)3Ge/SiO2 has been developed to improve the durability and reusability of dry reforming of methane. The formation of pseudo-binary alloy structure was confirmed through various characterization techniques. The alloy exhibited high catalytic activity and remarkable thermal stability even below the equilibrium conversion, which was attributed to the optimal modification of C-H activation ability by doping Co to Ni3Ge.
Article
Chemistry, Physical
Azim Fitri Zainul Abidin, Ikutaro Hamada
Summary: We investigated the oxygen reduction reaction (ORR) on single atom catalysts, Fe-N-4-C and Co-N-4-C, embedded in graphene using the effective screening medium method combined with the reference interaction site model (ESM-RISM). Constant electrode potential simulations showed comparable ORR activities for Fe-N-4-C and Co-N-4-C, contrary to the results obtained from constant charge simulations where Co-N-4-C exhibited superior performance. The study emphasized the significance of variable charge in simulating electrochemical reactions, enabled by ESM-RISM.
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
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
Materials Science, Multidisciplinary
Kunihiko Yamauchi, Ikutaro Hamada
Summary: The effect of hydrogen doping on the crystal structure and electronic state of SmNiO3 was investigated using density functional theory. It was found that 50% hydrogen doping results in a stable atomic structure with insulating property. The stable structure exhibits a unique charge distribution pattern and Jahn-Teller distortion.
