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Journal Articles

Electrocatalytic nitrous oxide reduction reaction at Sn-modified Pd-Pt single crystalline electrodes in acidic media

Kato, Masaru*; Zheng, J.*; Deng, Y.*; Saito, Fumie*; Unuma, Yuki*; Oka, Sayuki*; Tamura, Kazuhisa; Yagi, Ichizo*

ACS Catalysis, 15(10), p.7710 - 7719, 2025/04

 Times Cited Count:0 Percentile:0.00(Chemistry, Physical)

Journal Articles

Ordered graphane nanoribbons synthesized via high-pressure diels-alder polymerization of 2,2'-bipyrazine

Li, F.*; Tang, X.*; Fei, Y.*; Zhang, J.*; Liu, J.*; Lang, P.*; Che, G.*; Zhao, Z.*; Zheng, Y.*; Fang, Y.*; et al.

Journal of the American Chemical Society, 147(17), p.14054 - 14059, 2025/04

 Times Cited Count:1 Percentile:0.00(Chemistry, Multidisciplinary)

We synthesized a crystalline graphane nanoribbon (GANR) via pressure-induced polymerization of 2,2'-bipyrazine (BPZ). By performing Rietveld refinement of in situ neutron diffraction data, nuclear magnetic resonance spectroscopy, infrared spectra, and theoretical calculation, we found that BPZ experienced Diels-Alder polymerization between the $$pi$$ $$cdots$$ $$pi$$ stacked aromatic rings, and formed extended boat-GANR structures with exceptional long-range order. The unreacted -C=N- groups bridge the two ends of the boat, and ready for further functionalization. The GANR has a bandgap of 2.25 eV, with booming photoelectric response ($$I_{rm on}$$/$$I_{rm off}$$ =18.8). Our work highlights that the high-pressure topochemical polymerization is a promising method for the precise synthesis of graphane with specific structure and desired properties.

Journal Articles

Quantum spin wave excited from a Cr-Dy single-molecule magnet

Ling, B.-K.*; Chang, M.*; Zhai, Y.-Q.*; Deng, J.*; Kofu, Maiko*; Guo, H.*; Zhao, J.*; Fu, Z.*; Zheng, Y.-Z.*

Journal of the American Chemical Society, 147(13), p.10935 - 10942, 2025/03

 Times Cited Count:1 Percentile:83.04(Chemistry, Multidisciplinary)

Journal Articles

Uncertainty quantification for severe-accident reactor modelling; Results and conclusions of the MUSA reactor applications work package

Brumm, S.*; Gabrielli, F.*; Sanchez Espinoza, V.*; Stakhanova, A.*; Groudev, P.*; Petrova, P.*; Vryashkova, P.*; Ou, P.*; Zhang, W.*; Malkhasyan, A.*; et al.

Annals of Nuclear Energy, 211, p.110962_1 - 110962_16, 2025/02

 Times Cited Count:6 Percentile:94.85(Nuclear Science & Technology)

Journal Articles

High-pressure polymerization of phenol toward degree-4 carbon nanothread

Yang, X.*; Che, G.*; Wang, Y.*; Zhang, P.*; Tang, X.*; Lang, P.*; Gao, D.*; Wang, X.*; Wang, Y.*; Hattori, Takanori; et al.

Nano Letters, 25(3), p.1028 - 1035, 2025/01

 Times Cited Count:1 Percentile:84.76(Chemistry, Multidisciplinary)

Saturated sp$$^3$$-carbon nanothreads (CNTh) have garnered significant interest due to their predicted high Young's modulus and thermal conductivity. While the incorporation of heteroatoms into the central ring has been shown to influence the formation of CNTh and yield chemically homogeneous products, the impact of pendant groups on the polymerization process remains underexplored. In this study, we investigate the pressure-induced polymerization of phenol, revealing two phase transitions occurring below 0.5 and 4 GPa. Above 20 GPa, phenol polymerizes into degree-4 CNThs featuring hydroxyl and carbonyl groups. Hydrogen transfer of hydroxyl groups was found to hinder the formation of degree-6 nanothreads. Our findings highlight the crucial role of the hydroxyl group in halting further intracolumn polymerization and offer valuable insights for future mechanism research and nanomaterial synthesis.

Journal Articles

Pressure-induced polymerization of 1,4-difluorobenzene towards fluorinated diamond nanothreads

Che, G.*; Fei, Y.*; Tang, X.*; Zhao, Z.*; Hattori, Takanori; Abe, Jun*; Wang, X.*; Ju, J.*; Dong, X.*; Wang, Y.*; et al.

Physical Chemistry Chemical Physics, 27(2), p.1112 - 1118, 2025/01

 Times Cited Count:3 Percentile:75.15(Chemistry, Physical)

Pressure-induced polymerization (PIP) of aromatic molecules has emerged as an effective method for synthesizing various carbon-based materials. In this work, PIP of 1,4-difluorobenzene (1,4-DFB) was investigated. ${it In situ}$ high-pressure investigations of 1,4-DFB reveal a phase transition at approximately 12.0 GPa and an irreversible chemical reaction at 18.7 GPa. Structural analysis of the product and the kinetics of the reaction uncovered the formation of pseudohexagonal stacked fluoro-diamond nanothreads with linear growth. Compared to the crystal structures of benzene under high pressure, 1,4-DFB exhibits higher compression along the [001] axis. The anisotropic compression is attributed to the stronger H$$cdot cdot cdot pi$$ interaction along the [01$$overline{1}$$] axis and the potential compression-inhibiting H$$cdot cdot cdot$$F interactions along the [100] and [010] axes, and it facilitates a possible reaction pathway along the [01$$overline{1}$$] axis. This work emphasizes the crucial role of functionalization in modulating molecular stacking and influencing the reaction pathway.

Journal Articles

Solid-state Alder-ene reaction of 1-hexene under high pressure

Xu, J.*; Lang, P.*; Liang, S.*; Zhang, J.*; Fei, Y.*; Wang, Y.*; Gao, D.*; Hattori, Takanori; Abe, Jun*; Dong, X.*; et al.

Journal of Physical Chemistry Letters (Internet), p.2445 - 2451, 2025/00

 Times Cited Count:0 Percentile:0.00(Chemistry, Physical)

The Alder-ene reaction is a chemical reaction between an alkene with an allylic hydrogen, and it provides an efficient method to construct the C-C bond. Traditionally, this reaction requires catalysts, high temperatures, or photocatalysis. In this study, we reported a high-pressure-induced solid-state Alder-ene reaction of 1-hexene at room temperature without a catalyst. 1-Hexene crystallizes at 4.3 GPa and polymerizes at 18 GPa, forming olefins. By exploring gas chromatography-mass spectrometry, we discovered that 1-hexene generates dimeric products through the Alder-ene reaction under high pressures. The in situ neutron diffraction shows that the reaction process did not obey the topochemical rule. A six-membered ring transition state including one C-H $$sigma$$ bond and two alkene $$pi$$ bonds was evidenced by the theoretical calculation, whose energy obviously decreased when compressed to 20 GPa. Our work offers a novel and promising method to realize the Alder-ene reaction at room temperature without a catalyst, expanding the application of this important reaction.

Journal Articles

Unique magnetic transition process demonstrating the effectiveness of bond percolation theory in a quantum magnet

Zheng, X.-G.*; Yamauchi, Ichihiro*; Hagihara, Masato; Nishibori, Eiji*; Kawae, Tatsuya*; Watanabe, Isao*; Uchiyama, Tomoki*; Chen, Y.*; Xu, C.-N.*

Nature Communications (Internet), 15, p.9989_1 - 9989_12, 2024/11

 Times Cited Count:0 Percentile:0.00(Multidisciplinary Sciences)

Journal Articles

Brightening triplet excitons enable high-performance white-light emission in organic small molecules via integrating n-$$pi^*/pi$$-$$pi^*$$ transitions

Yang, Q.*; Yang, X.*; Wang, Y.*; Fei, Y.*; Li, F.*; Zheng, H.*; Li, K.*; Han, Y.*; Hattori, Takanori; Zhu, P.*; et al.

Nature Communications (Internet), 15, p.7778_1 - 7778_9, 2024/09

 Times Cited Count:11 Percentile:88.19(Multidisciplinary Sciences)

Luminescent materials that simultaneously embody bright singlet and triplet excitons hold great potential in optoelectronics, signage, and information encryption. However, achieving high-performance white-light emission is severely hampered by their inherent unbalanced contribution of fluorescence and phosphorescence. Herein, we address this challenge by pressure treatment engineering via hydrogen bonding cooperativity effect to realize the mixture of n-$$pi^*/pi$$-$$pi^*$$ transitions, where the triplet state emission was boosted from 7% to 40% in isophthalic acid (IPA). A superior white-light emission based on hybrid fluorescence and phosphorescence was harvested in pressure-treated IPA, and the photoluminescence quantum yield was increased to 75% from the initial 19% (blue-light emission). In-situ high-pressure IR spectra, X ray diffraction, and neutron diffraction reveal continuous strengthening of the hydrogen bonds with the increase of pressure. Furthermore, this enhanced hydrogen bond is retained down to the ambient conditions after pressure treatment, awarding the targeted IPA efficient intersystem crossing for balanced singlet/triplet excitons population and resulting in efficient white-light emission. This work not only proposes a route for brightening triplet states in organic small molecule, but also regulates the ratio of singlet and triplet excitons to construct high-performance white-light emission.

Journal Articles

A Systematic approach for the adequacy analysis of a set of experimental databases; Application in the framework of the ATRIUM activity

Baccou, J.*; Glantz, T.*; Ghione, A.*; Sargentini, L.*; Fillion, P.*; Damblin, G.*; Sueur, R.*; Iooss, B.*; Fang, J.*; Liu, J.*; et al.

Nuclear Engineering and Design, 421, p.113035_1 - 113035_16, 2024/05

 Times Cited Count:6 Percentile:96.49(Nuclear Science & Technology)

Journal Articles

Development of an Fe$$^{rm II}$$ complex exhibiting intermolecular proton shifting coupled spin transition

Ji, T.*; Su, S.*; Wu, S.*; Hori, Yuta*; Shigeta, Yasuteru*; Huang, Y.*; Zheng, W.*; Xu, W.*; Zhang, X.*; Kiyanagi, Ryoji; et al.

Angewandte Chemie; International Edition, 63(25), p.e202404843_1 - e202404843_6, 2024/04

 Times Cited Count:0 Percentile:0.00(Chemistry, Multidisciplinary)

Journal Articles

Intercorrelated anomalous Hall and spin Hall effect in kagome-lattice Co$$_{3}$$Sn$$_{2}$$S$$_{2}$$-based shandite films

Lau, Y.-C.*; Ikeda, Junya*; Fujiwara, Kohei*; Ozawa, Akihiro*; Zheng, J.*; Seki, Takeshi*; Nomura, Kentaro*; Du, L.*; Wu, Q.*; Tsukazaki, Atsushi*; et al.

Physical Review B, 108(6), p.064429_1 - 064429_11, 2023/08

 Times Cited Count:11 Percentile:72.60(Materials Science, Multidisciplinary)

Journal Articles

Status of the uncertainty quantification for severe accident sequences of different NPP-designs in the frame of the H-2020 project MUSA

Brumm, S.*; Gabrielli, F.*; Sanchez-Espinoza, V.*; Groudev, P.*; Ou, P.*; Zhang, W.*; Malkhasyan, A.*; Bocanegra, R.*; Herranz, L. E.*; Berda$"i$, M.*; et al.

Proceedings of 10th European Review Meeting on Severe Accident Research (ERMSAR 2022) (Internet), 13 Pages, 2022/05

Journal Articles

Crystalline fully carboxylated polyacetylene obtained under high pressure as a Li-ion battery anode material

Wang, X.*; Tang, X.*; Zhang, P.*; Wang, Y.*; Gao, D.*; Liu, J.*; Hui, K.*; Wang, Y.*; Dong, X.*; Hattori, Takanori; et al.

Journal of Physical Chemistry Letters (Internet), 12(50), p.12055 - 12061, 2021/12

 Times Cited Count:15 Percentile:70.46(Chemistry, Physical)

Substituted polyacetylene is expected to improve the chemical stability, physical properties, and additional functions of the polyacetylene backbones, but its diversity is very limited. Here, by applying external pressure on solid acetylenedicarboxylic acid, we report the first crystalline poly-dicarboxylacetylene with every carbon on the trans-polyacetylene backbone bonded to a carboxyl group, which is very hard to synthesize by traditional methods. This unique structure combines the extremely high content of carbonyl groups and high conductivity of a polyacetylene backbone, which exhibits a high specific capacity and excellent cycling/rate performance as a Li-ion battery (LIB) anode. We present a completely functionalized crystalline polyacetylene and provide a high-pressure solution for the synthesis of polymeric LIB materials and other polymeric materials with a high content of active groups.

Journal Articles

Phase transition and chemical reactivity of 1H-tetrazole under high pressure up to 100 GPa

Gao, D.*; Tang, X.*; Wang, X.*; Yang, X.*; Zhang, P.*; Che, G.*; Han, J.*; Hattori, Takanori; Wang, Y.*; Dong, X.*; et al.

Physical Chemistry Chemical Physics, 23(35), p.19503 - 19510, 2021/09

 Times Cited Count:7 Percentile:42.22(Chemistry, Physical)

Pressure-induced phase transition and polymerization of nitrogen-rich molecules are widely focused due to its extreme importance for the development of green high energy density materials. Here, we present a study of the phase transition and chemical reaction of 1H-tetrazole up to 100 GPa by using ${it in situ}$ Raman, IR, X-ray diffraction, neutron diffraction techniques and theoretical calculation. A phase transition above 2.6 GPa was identified and the high-pressure structure was determined with one molecule in a unit cell. The 1H-tetrazole polymerizes reversibly below 100 GPa, probably through a carbon-nitrogen bonding instead of nitrogen-nitrogen bonding. Our studies updated the structure model of the high pressure phase of 1H-tetrazole, and presented the possible intermolecular bonding route for the first time, which gives new insights to understand the phase transition and chemical reaction of nitrogen-rich compounds, and benefit for designing new high energy density materials.

Journal Articles

Field-tuned magnetic structure and phase diagram of the honeycomb magnet YbCl$$_3$$

Hao, Y. Q.*; Wo, H. L.*; Gu, Y. M.*; Zhang, X. W.*; Gu, Y. Q.*; Zheng, S. Y.*; Zhao, Y.*; Xu, G. Y.*; Lynn, J. W.*; Nakajima, Kenji; et al.

Science China; Physics, Mechanics & Astronomy, 64(3), p.237411_1 - 237411_6, 2021/03

 Times Cited Count:12 Percentile:69.00(Physics, Multidisciplinary)

Journal Articles

Coordination number regulation of molybdenum single-atom nanozyme peroxidase-like specificity

Wang, Y.*; Jia, G.*; Cui, X.*; Zhao, X.*; Zhang, Q.*; Gu, L.*; Zheng, L.*; Li, L. H.*; Wu, Q.*; Singh, D. J.*; et al.

Chem, 7(2), p.436 - 449, 2021/02

 Times Cited Count:297 Percentile:99.75(Chemistry, Multidisciplinary)

Journal Articles

General synthesis of single-atom catalysts for hydrogen evolution reactions and room-temperature Na-S batteries

Lai, W.-H.*; Wang, H.*; Zheng, L.*; Jiang, Q.*; Yan, Z.-C.*; Wang, L.*; Yoshikawa, Hirofumi*; Matsumura, Daiju; Sun, Q.*; Wang, Y.-X.*; et al.

Angewandte Chemie; International Edition, 59(49), p.22171 - 22178, 2020/12

 Times Cited Count:105 Percentile:95.70(Chemistry, Multidisciplinary)

Journal Articles

$$^{rm 208,207,206,nat}$$Pb(p,x)$$^{207}$$Bi and $$^{209}$$Bi(p,x)$$^{207}$$Bi excitation functions in the energy range of 0.04 - 2.6 GeV

Titarenko, Yu. E.*; Batyaev, V. F.*; Pavlov, K. V.*; Titarenko, A. Yu.*; Malinovskiy, S. V.*; Rogov, V. I.*; Zhivun, V. M.*; Kulevoy, T. V.*; Chauzova, M. V.*; Lushin, S. V.*; et al.

Nuclear Instruments and Methods in Physics Research A, 984, p.164635_1 - 164635_8, 2020/12

 Times Cited Count:4 Percentile:36.67(Instruments & Instrumentation)

The paper presents the $$^{207}$$Bi production cross-sections measured by the direct gamma-spectrometry technique in the samples of lead enriched with isotopes 208, 207 and 206, as well as in the samples of natural lead and bismuth, irradiated by protons of 11 energies in the range from 0.04 to 2.6 GeV. The obtained experimental results are compared with the previous measurements, with the TENDL-2019 data-library evaluations and the simulated data by means of the high-energy transport codes MCNP6.1 (CEM03.03), PHITS (INCL4.6/GEM), and Geant4 (INCL++/ABLA). The observed discrepancies between model predictions and experimental data are discussed.

Journal Articles

Distance-selected topochemical dehydro-diels-alder reaction of 1,4-Diphenylbutadiyne toward crystalline graphitic nanoribbons

Zhang, P.*; Tang, X.*; Wang, Y.*; Wang, X.*; Gao, D.*; Li, Y.*; Zheng, H.*; Wang, Y.*; Wang, X.*; Fu, R.*; et al.

Journal of the American Chemical Society, 142(41), p.17662 - 17669, 2020/10

 Times Cited Count:34 Percentile:78.58(Chemistry, Multidisciplinary)

Solid-state topochemical polymerization (SSTP) is a promising method to construct functional crystalline polymeric materials, but in contrast to various reactions that happen in solution, only very limited types of SSTP reactions are reported. Diels-Alder (DA) and dehydro-DA (DDA) reactions are textbook reactions for preparing six-membered rings in solution but are scarcely seen in solid-state synthesis. Here, using multiple cutting-edge techniques, we demonstrate that the solid 1,4-diphenylbutadiyne (DPB) undergoes a DDA reaction under 10-20 GPa with the phenyl as the dienophile. The crystal structure at the critical pressure shows that this reaction is "distance-selected". The distance of 3.2${AA}$ between the phenyl and the phenylethynyl facilitates the DDA reaction, while the distances for other DDA and 1,4-addition reactions are too large to allow the bonding. The obtained products are crystalline armchair graphitic nanoribbons, and hence our studies open a new route to construct the crystalline carbon materials with atomic-scale control.

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