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Thermodynamic and thermoelectric properties of titanium oxycarbide with metal vacancy

International Journal of Minerals,metallurgy and Materials 2022年第4期29卷 787-795页

作者： Bao Zhang Jiusan Xiao Shuqiang Jiao Hongmin Zhu State Key Laboratory of Advanced metallurgy University of Science and Technology BeijingBeijing 100083China School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Innovation Group of Marine Engineering Materials and Corrosion Control Southern Marine Science and Engineering Guangdong LaboratoryZhuhai 519080China Tohoku University Sendai 980-8579Japan

Normal titanium oxycarbide exhibits an excellent electrical conductivity and a high carrier concentration of approximately 10^(21) cm^(-3);however,the low Seebeck coefficient limits the thermoelectric *** this study,first-principle calculations demonstrate that the metal vacancy of titanium oxycarbide weakens the density of state passing through the valence band at the Fermi level,impairing the carrier concentration and enhancing carrier *** analysis justifies the formation of titanium oxycarbide with metal vacancy through solid-state *** electron microscopic images demonstrate the segregation of metal vacancy based on the observation of the defect-rich and single-crystal face-centered cubic *** vacancy triggers the formation of vacancy-rich and single-crystal face-centered cubic *** aggregation of metal vacancy leads to the formation of the vacancy-rich region and other regions with a semi-coherent interface,suppressing the carrier concentration from 1.71×10^(21) to 4.5×10^(20) cm^(-3) and resulting in the Seebeck coefficient from -11μV/K of TiC_(0.5)O_(0.5) to -64μV/K at 1073 ***,vacancies accelerate electron migration from 1.65 to 4.22 cm^(-2)·V^(-1)·s^(-1),maintaining high *** figure of merit(ZT)increases more than five orders of magnitude via the introduction of metal vacancy,with the maximum figure of 2.11×10^(-2) at 1073 *** results indicate the potential thermoelectric application of metal-oxycarbide materials through vacancy engineering.

关键词： titanium oxycarbide metal vacancy thermoelectric first-principle calculation thermodynamics

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Boosting CO_(2) photoreduction by synergistic optimization of multiple processes through metal vacancy engineering

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Chinese Journal of Catalysis 2024年第8期63卷 202-212页

作者： Jinlong Wang Dongni Liu Mingyang Li Xiaoyi Gu Shiqun Wu Jinlong Zhang Key Laboratory for Advanced Materials Joint International Research Laboratory of Precision Chemistry and Molecular EngineeringFeringa Nobel Prize Scientist Joint Research CenterSchool of Chemistry and Molecular EngineeringEast China University of Science&TechnologyShanghai 200237China Shanghai Engineering Research Center for Multi-media Environmental Catalysis and Resource Utilization East China University of Science and TechnologyShanghai 200237China

The photoreduction of greenhouse gas CO_(2) using photocatalytic technologies not only benefits en-vironmental remediation but also facilitates the production of raw materials for ***-er,the efficiency of CO_(2) photoreduction remains generally low due to the challenging activation of CO_(2) and the limited light absorption and separation of *** engineering of catalysts rep-resents a pivotal strategy to enhance the photocatalytic activity for CO_(2),with most research on met-al oxide catalysts focusing on the creation of anionic *** exploration of metal vacancies and their effects,however,is still *** this study,we prepared an In2O3 catalyst with indium vacancies(VIn)through defect engineering for CO_(2) *** and theo-retical calculations results demonstrate that VIn not only facilitate light absorption and charge sepa-ration in the catalyst but also enhance CO_(2) adsorption and reduce the energy barrier for the for-mation of the key intermediate*COOH during CO_(2) *** metal vacancy engineering,the activity of the catalyst was 7.4 times,reaching an outstanding rate of 841.32μmol g(-1)h^(-1).This work unveils the mechanism of metal vacancies in CO_(2) photoreduction and provides theoretical guidance for the development of novel CO_(2) photoreduction catalysts.

关键词： Photocatalyst CO_(2) photoreduction Indium oxide metal vacancy Defect

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Unsaturated bi-heterometal clusters in metal-vacancy sites of 2D MoS2 for efficient hydrogen evolution

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Carbon Energy 2024年第3期6卷 264-275页

作者： Gonglei Shao Jie Xu Shasha Gao Zhang Zhang Song Liu Xu Zhang Zhen Zhou Interdisciplinary Research Center for Sustainable Energy Science and Engineering(IRC4SE2) School of Chemical EngineeringZhengzhou UniversityZhengzhouHenanChina College of Chemistry and Materials Engineering Wenzhou UniversityWenzhouZhejiangChina Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education) College of ChemistryNankai UniversityTianjinChina State Key Laboratory of Chemo/Biosensing and Chemometrics Institute of Chemical Biology and Nanomedicine(ICBN)College of Chemistry and Chemical EngineeringHunan UniversityChangshaHunanChina Institute of New Energy Material Chemistry School of Materials Science and EngineeringNankai UniversityTianjinChina

The valence states and coordination structures of doped heterometal atoms in two-dimensional(2D)nanomaterials lack predictable regulation ***,a robust method is proposed to form unsaturated heteroatom clusters via the metal-vacancy restraint mechanism,which can precisely regulate the bonding and valence state of heterometal atoms doped in 2D molybdenum *** unsaturated valence state of heterometal Pt and Ru cluster atoms form a spatial coordination structure with Pt–S and Ru–O–S as catalytically active *** them,the strong binding energy of negatively charged suspended S and O sites for H+,as well as the weak adsorption of positively charged unsaturated heterometal atoms for H*,reduces the energy barrier of the hydrogen evolution reaction proved by theoretical ***,the electrocatalytic hydrogen evolution performance is markedly improved by the ensemble effect of unsaturated heterometal atoms and highlighted with an overpotential of 84 mV and Tafel slope of 68.5 mV dec^(−1).In brief,this metal vacancy-induced valence state regulation of heterometal can manipulate the coordination structure and catalytic activity of heterometal atoms doped in the 2D atomic lattice but not limited to 2D nanomaterials.

关键词： clusters hydrogen evolution reaction metal vacancy MoS2 unsaturated heterometal

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