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Generating highly active oxide-phosphide heterostructure through interfacial engineering to break the energy scaling relation toward urea-assisted natural seawater electrolysis

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Journal of Energy Chemistry 2024年第10期97卷 687-699,I0014页

作者： Ngoc Quang Tran Nam Hoang Vu Jianmin Yu Khanh Vy Pham Nguyen Thuy Tien Nguyen Tran Thuy-Kieu Truong Lishan Peng Thi Anh Le yoshiyuki kawazoe Center for Innovative Materials and Architectures Ho Chi Minh City 700000Vietnam Vietnam National University Ho Chi Minh City 700000Vietnam Faculty of Materials Science and Technology University of ScienceHo Chi Minh City 700000Vietnam Department of Mechanical Engineering Hanbat National University(HBNU)Daejeon 34158Republic of Korea Key Laboratory of Rare Earths Ganjiang Innovation AcademyChinese Academy of SciencesGanzhou 341119JiangxiChina School of Chemical Engineering-Hanoi University of Science and Technology Hanoi 10000Vietnam New Industry Creation Hatchery Center Tohoku UniversitySendai 980-8579Japan

Urea-assisted natural seawater electrolysis is an emerging technology that is effective for grid-scale carbon-neutral hydrogen mass production yet *** scaling relations is an effective strategy to break through the bottleneck of natural seawater ***,by DFT calculation,we demonstrated that the interface boundaries between Ni_(2)P and MoO_(2) play an essential role in the selfrelaxation of the Ni-O interfacial bond,effectively modulating a coordination number of intermediates to control independently their adsorption-free energy,thus circumventing the adsorption-energy scaling *** this conceptual model,a well-defined 3D F-doped Ni_(2)P-MoO_(2) heterostructure microrod array was rationally designed via an interfacial engineering strategy toward urea-assisted natural seawater *** a result,the F-Ni_(2)P-MoO_(2) exhibits eminently active and durable bifunctional catalysts for both HER and OER in acid,alkaline,and alkaline sea water-based *** in-situ analysis,we found that a thin amorphous layer of NiOOH,which is evolved from the Ni_(2)P during anodic reaction,is real catalytic active sites for the OER and UOR ***,such electrode-assembled urea-assisted natural seawater electrolyzer requires low voltages of 1.29 and 1.75 V to drive 10 and600 mA cm^(-2)and demonstrates superior durability by operating continuously for 100 h at 100 mA cm^(-2),beyond commercial Pt/C||RuO_(2) and most previous reports.

关键词： Interfacial engineering Break scaling relationships Doping Natural seawater splitting Urea electrolysis

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Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

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Chinese Physics B 2018年第11期27卷 300-304页

作者： Yao-Cen Wang Yah Zhang yoshiyuki kawazoe Jun Shen Chong-De School of Natural and Applied Sciences Northwestern Polytechnical UniversityXi'an 710072China Research&Development Institute of Northwestern Polytechnical University in Shenzhen Shenzhen 518057China Institute for Materials Research Tohoku UniversitySendal 980-8577Japan New Industry Creation Hatchery Center Tohoku UniversitySendai 980-8577Japan School of Materials Science and Engineering Tongji UniversityShanghai 201804China

The addition of early transition metals(ETMs)into Fe-based amorphous alloys is practically found to be effective in reducing theα-Fe grain size in crystallization *** this paper,by using ab initio molecular dynamics simulations,the mechanism of the effect of two typical ETMs(Nb and W)on nano-crystallization is *** is found that the diffusion ability in amorphous alloy is mainly determined by the bonding energy of the atom rather than the size or weight of the *** alloying of B dramatically reduces the diffusion ability of the ETM atoms,which prevents the supply of Fe near the grain surface and consequently suppresses the growth ofα-Fe ***,the difference in grain refining effectiveness between Nb and W could be attributed to the larger bonding energy between Nb and B than that between W and B.

关键词： ab initio molecular dynamics Fe-based amorphous alloys nano-crystallization atomic diffusion

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Marangoni Convection in the LiCaAIF_6 Crystal Growth by the Czochralski Technique

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Journal of Thermal Science 2002年第4期11卷 348-352页

作者： Hiroshi Mizuseki Touetsu Shishido Kyoko Ichinoseki yoshiyuki kawazoe Institute for Materials Research Tohoku UniversityInstitute for Materials Research Tohoku UniversityInstitute for Materials Research Tohoku UniversityInstitute for Materials Research Tohoku University Sendai 980-8577 Japan Sendai 980-8577 Japan Sendai 980-8577 Japan Sendai 980-8577 Japan

Numerical simulation of the mixed convection induced by buoyancy, crystal rotation, and also unbalanced surface tension at the melt-gas interface is conducted by means of the finite volume method in the model of the Czochralski crystal growth. The role of Marangoni convection in the heat and mass transfer is investigated by the comparison of the models with and without surface tension included, and our results indicate that Marangoni convection plays an important role in the heat and mass transfer near the interface of melt and crystal, and also the convection structure.

关键词： marangoni convection buoyancy convection Czochralski technique crystal growth computer simulation.

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Multi-relaxation-time lattice Boltzmann front tracking method for two-phase flow with surface tension

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Chinese Physics B 2012年第12期21卷 310-316页

作者：谢海琼曾忠张良奇梁功有 Hiroshi Mizuseki yoshiyuki kawazoe Department of Engineering Mechanics Chongqing University State Key Laboratory of Coal Mine Disaster Dynamics and Control Chongqing University Institute for Materials Research Tohoku University

In this paper, an improved incompressible multi-relaxation-time lattice Boltzmann-front tracking approach is proposed to simulate two-phase flow with a sharp interface, where the surface tension is implemented. The lattice Boltzmann method is used to simulate the incompressible flow with a stationary Eulerian grid, an additional moving Lagrangian grid is adopted to track explicitly the motion of the interface, and an indicator function is introduced to update the fluid properties accurately. The interface is represented by using a four-order Lagrange polynomial through fitting a set of discrete marker points, and then the surface tension is directly computed by using the normal vector and curvature of the interface. Two benchmark problems, including Laplace＇s law for a stationary bubble and the dispersion relation of the capillary wave between two fluids are conducted for validation. Excellent agreement is obtained between the numerical simulations and the theoretical results in the two cases.

关键词： lattice Boltzmann method multi-relaxation-time front tracking method surface ten- sion two-phase flow

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Adsorption and diffusion of F_2 molecules on pristine graphene

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Chinese Physics B 2018年第10期27卷 525-530页

作者： Yong Yang Fu-Chi Liu yoshiyuki kawazoe College of Physics and Technology Guangxi Normal UniversityGuilin 541004China Key Laboratory of Materials Physics Institute of Solid State PhysicsChinese Academy of SciencesHefei 230031China New Industry Creation Hatchery Center（NICHe） Tohoku University6-6-4 AobaAramakiAoba-kuSendaiMiyagi 980-8579Japan Department of Physics and Nanotechnology SRM Institute of Science and TechnologyKattankulathurm603203TNIndia

The adsorption and diffusion of F2 molecules on pristine graphene are studied by using first-principles *** the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a kinetic barrier is identified, which explains the inertness of graphene in molecular F2 at room temperature, and its reactivity with F2 at higher temperatures. Study of the diffusion of F2 molecules on graphene surface determines the energy barrier along the optimal diffusion pathway, which conduces to the understanding of the high stability of fluorographene.

关键词： adsorption diffusion F2 molecule graphene first-principles calculations

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Ferroelectricity coexisted with p-orbital ferromagnetism and metallicity in two-dimensional metal oxynitrides

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npj Computational Materials 2022年第1期8卷 581-587页

作者： Haoqiang Ai Feifei Li Haoyun Bai Dong Liu Kin Ho Lo Shengyuan AYang yoshiyuki kawazoe Hui Pan Department of Electromechanical Engineering Faculty of Science and TechnologyUniversity of Macao999078TaipaMacao SARP.R.China Institute of Applied Physics and Materials Engineering University of Macao999078TaipaMacao SARP.R.China Research Laboratory for Quantum Materials Singapore University of Technology and DesignSingapore487372Singapore Center for Quantum Transport and Thermal Energy Science School of Physics and TechnologyNanjing Normal University210023NanjingP.R.China New Industry Creation Hatchery Center Tohoku UniversitySendai980-8579Japan Department of Physics and Nanotechnology SRM Institute of Science and TechnologyKattankulathur603203Tamil NaduIndia School of Physics Suranaree University of Technology111 University Avenue MuangNakhon Ratchasima30000Thailand Department of Physics and Chemistry Faculty of Science and TechnologyUniversity of Macao999078TaipaMacao SARP.R.China

Two-dimensional (2D) multiferroics have attracted increasing interests in basic science and technological fields in recent ***,most reported 2D magnetic ferroelectrics are based on the d-electron magnetism,which makes them rather rare due to the empirical d^(0) rule and limits their applications for low magnetic phase transition *** this work,we demonstrate that the ferroelectricity can coexist with the p-electron-induced ferromagnetism without the limitation of d^(0) rule and metallicity in a family of stable 2D MXene-analogous oxynitrides,X_(2)NO_(2) (X = In,Tl).Remarkably,the itinerant character of p electrons can lead to the strong ferromagnetic metallic ***,a possible magnetoelectric effect is manifested in a Tl_(2)NO_(2)/WTe_(2) heterostructure through the interface *** findings provide an alternative possible route toward 2D multiferroics and enrich the concept of ferroelectric metals.

关键词： metallic ferroelectric dimensional

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Multiple unpinned Dirac points in group-Va single-layers with phosphorene structure

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npj Computational Materials 2016年第1期2卷 142-148页

作者： Yunhao Lu Di Zhou Guoqing Chang Shan Guan Weiguang Chen Yinzhu Jiang Jianzhong Jiang Xue-sen Wang Shengyuan A Yang Yuan Ping Feng yoshiyuki kawazoe Hsin Lin School of Materials Science and Engineering Zhejiang UniversityHangzhouChina State Key Laboratory of Silicon Materials Zhejiang UniversityHangzhouChina Centre for Advanced 2D Materials and Graphene Research Centre National University of SingaporeSingaporeSingapore Department of Physics National University of SingaporeSingaporeSingapore Research Laboratory for Quantum Materials Singapore University of Technology and DesignSingaporeSingapore College of Physics and Electronic Engineering Zhengzhou Normal UniversityZhengzhouChina New Industry Creation Hatchery Center Tohuku UniversitySendaiJapan Institute of Thermophysics Siberian Branch of Russian Academy of SciencesNovosibirskRussia

Emergent Dirac fermion states underlie many intriguing properties of graphene,and the search for them constitutes one strong motivation to explore two-dimensional(2D)allotropes of other ***,the ultrathin layers of black phosphorous,has been a subject of intense investigations recently,and it was found that other group-Va elements could also form 2D layers with similar puckered lattice ***,by a close examination of their electronic band structure evolution,we discover two types of Dirac fermion states emerging in the low-energy *** pair of(type-I)Dirac points is sitting on high-symmetry lines,while two pairs of(type-II)Dirac points are located at generic k-points,with different anisotropic dispersions determined by the reduced symmetries at their *** fully-unpinned(type-II)2D Dirac points are discovered for the first *** the absence of spin-orbit coupling(SOC),we find that each Dirac node is protected by the sublattice symmetry from gap opening,which is in turn ensured by any one of three point group *** SOC generally gaps the Dirac nodes,and for the type-I case,this drives the system into a quantum spin Hall insulator *** suggest possible ways to realise the unpinned Dirac points in strained phosphorene.

关键词： structure spectrum Dirac

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An improved lattice Boltzmann model for incompressible flow

An improved lattice Boltzmann model for incompressible flow

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23rd International Congress of Theoretical and Applied Mechanics

作者： Liangqi Zhang Zhong Zeng Haiqiong Xie Gongyou Liang Hiroshi Mizuseki yoshiyuki kawazoe Department of Engineering Mechanics Chongqing University Institute for Materials Research Tohoku University

Based on the Hermite expansion technique,an improved incompressible lattice Boltzmann model is *** the model, the incompressible Navier-Stokes equations can be derived from both the Boltzmann-BGK equation and the latt...

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Introduction of Japanese Society of Oral Implantology

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International Journal of Oral Science 2009年第1期1卷 13-15页

作者： Takayoshi kawazoe The Board of Directors Osaka Dental University

In response to the significant advancement of oral implantology around the world, the Japanese Society of Oral Implantology （JSOI） was established in 1972. Its purpose is to promote and improve oral implantology in ... 详细信息

关键词： oral line

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On Hardy's Theorem on SU(1,1)

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Chinese Annals of Mathematics,Series B 2007年第4期28卷 429-440页

作者： Takeshi kawazoe Jianming LIU Denartment of Mathematics Keio University at Fujisawa Endo FujisawaKanagawa 252-8520Japan Laboratory of Mathematics and Applied Mathematics School of Mathematical Sciences Peking UniversityBeiJing 100871China

The classical Hardy theorem asserts that f and its Fourier transform f can not both be very rapidly decreasing. This theorem was generalized on Lie groups and also for the Fourier-Jacobi transform. However, on SU（1, 1） there are infinitely many “good” functions in the sense that f and its spherical Fourier transform y both have good decay. In this paper, we shall characterize such functions on SU（1, 1）.

关键词： Heat kernel Jacobi transform Plancherel formula

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