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RESEARCH PAPER · Advanced Science · 2023

Opening the Bandgap of Metallic Half‐Heuslers via the Introduction of d–d Orbital Interactions

Airan Li, Madison K. Brod, Yuechu Wang, Kejun Hu, Pengfei Nan, Shen Han, Ziheng Gao, Xinbing Zhao, Binghui Ge, Chenguang Fu, Shashwat Anand, Gerald Jeffrey Snyder, Tiejun Zhu

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Opening the Bandgap of Metallic Half‐Heuslers via the Introduction of d–d Orbital InteractionsOriginalThermoelectric properties of the aliovalent half-Heusler alloy Zn 0.5 Ti 0.5 NiSb with intrinsic low thermal conductivity6Advancements in thermoelectric materials: optimization strategies for enhancing energy conversion145Deciphering orbital hybridization in heterogeneous catalysis42Achieving Compatible p/n-Type Half-Heusler Compositions in Valence Balanced/Unbalanced Mg1–xVxNiSb8Structure and Thermoelectric Properties of Mg1–xTixNiSb Quaternary Half-Heusler Alloys8Strategic Design and Mechanistic Understanding of Vacancy‐Filling Heusler Thermoelectric Semiconductors12First-principles calculations to investigate optoelectronic of transition-metal half-Heusler alloys MTiSn (M = Pd and Pt) for optoelectronics applications7Advances in Mg 3 Sb 2 thermoelectric materials and devices27Optimizing Sodium Ion Adsorption Through Robust d–d Orbital Modulation for Efficient Capacitive Deionization29Effects of the Fe/Ni ratio in double half-Heusler composition HfFe 1− x Ni x Sb10Achieving high thermoelectric performance of triple half-Heusler compositions enabled by high-throughput screening3Fine-tuning d-p hybridization in Ni-Bx cocatalyst for enhanced photocatalytic H2 production161Theoretical Investigation of Elastic, Electronic, and Thermodynamic Properties of Half-Heusler Semiconductors ZrNiPb and ZrPdPb Under Pressure2Enhancement of thermoelectric power factor in CaGe2 films through interlayer atomic modulation3Fermi-Level Interstitial Electron Contributions: A Key Mechanism Driving Magnetism in Electrides10Structural, Magnetic, Electronic, and Optical Properties of New Half-Metallic Half-Heusler Alloys MVSn (M = Pd and Pt): First-Principles DFT Study3Data-driven approach for potential iron-based half-Heusler thermoelectrics with chemical bonding characteristics11Tailoring D‐p Orbital Hybridization for Enhanced Photocatalytic H 2 O 2 Production Coupled with Glycerol Green Oxidation3Semiconductor-metal transition powers high-efficiency MgAgSb thermoelectrics15Toward Efficient Thermoelectric Materials and Devices: Advances, Challenges, and Opportunities259Regulating chemical and electronic structure of Ni-based catalysts via introducing heteroatoms for boosting electrochemical oxidation of borohydride5Comprehensive landscape and simple rules for transition metal Heusler semiconductors2Fe-Mn modified biochar achieves Cu and Pb stabilization and soil carbon sequestration by breaking the electronic supply restrictions of the material1Multiple Valleys and Band Nesting Driven by Weak p‐d Orbital Hybridization for Excellent Thermoelectric Performance in Low‐Symmetry Cu 2 HfTe 34Carrier scattering considerations and thermoelectric power factors of half-Heuslers3Recent advances and challenges in thermoelectrics toward near-room-temperature and high-temperature applications20Thermoelectric Property Mapping for High‐Performance Integrated MgAgSb‐MgCuSb System0Improving Stability of High‐Performance AgSbTe 2 Thermoelectrics by Lattice Regulation3Discovery of a Compound near Mg 3 Sb 2 in the Mg–Sb–Ni System: The Crystal Structure, Stability, and Thermoelectric Performance0Group IIIA metals-induced p-d orbital hybridization enhances the oxygen reduction performance of Pd based metallene in zinc-air batteries1Tailoring Ti centric electron correlation in XTiPd(X = Si, Ge, Sn, Pb) half Heusler alloys—A first principles insight0

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  1. Thermoelectric properties of the aliovalent half-Heusler alloy Zn 0.5 Ti 0.5 NiSb with intrinsic low thermal conductivity

    Journal of Materials Chemistry A · 2023-01-01

    Blair F. Kennedy, Simon A. J. Kimber, Stefano Checchia, A. K. M. Ashiquzzaman Shawon, Alexandra Zevalkink, Emmanuelle Suard, Jim Buckman, Jan‐Willem G. Bos

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  2. Advancements in thermoelectric materials: optimization strategies for enhancing energy conversion

    Journal of Materials Chemistry A · 2024-01-01

    Haiwei Han, Lijun Zhao, Xinmeng Wu, Bin Zuo, Shunuo Bian, Tao Li, Xinyue Liu, Yaohong Jiang, Chunyan Chen, Jiali Bi, Junhua Xu, Lihua Yu

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  3. Deciphering orbital hybridization in heterogeneous catalysis

    Electron · 2024-01-24

    Xiaoyang Yue, Lei Cheng, Eszter Baráth, Rajenahally V. Jagadeesh, Quanjun Xiang

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  4. Achieving Compatible p/n-Type Half-Heusler Compositions in Valence Balanced/Unbalanced Mg1–xVxNiSb

    ACS Applied Materials & Interfaces · 2024-02-26

    Kazuki Imasato, Hidetoshi Miyazaki, Philipp Sauerschnig, Kishor Kumar Johari, Takao Ishida, Atsushi Yamamoto, M. Ohta

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  5. Structure and Thermoelectric Properties of Mg1–xTixNiSb Quaternary Half-Heusler Alloys

    ACS Applied Energy Materials · 2024-03-04

    Xin Liu, Shaoqin Wang, Yi Chang, J. Liao, Zirui Dong, Jiye Zhang, Xinyue Zhang, Jun Luo

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  6. Strategic Design and Mechanistic Understanding of Vacancy‐Filling Heusler Thermoelectric Semiconductors

    Advanced Science · 2024-09-03

    Weimin Hu, Song Ye, Qizhu Li, Binru Zhao, Masato Hagihala, Zirui Dong, Yubo Zhang, Jiye Zhang, Shuki Torri, Jie Ma, Binghui Ge, Jun Luo

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  7. First-principles calculations to investigate optoelectronic of transition-metal half-Heusler alloys MTiSn (M = Pd and Pt) for optoelectronics applications

    Chemical Physics · 2024-09-25

    M. Musa Saad H.‐E., B. O. Alsobhi

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  8. Advances in Mg 3 Sb 2 thermoelectric materials and devices

    Nanoscale · 2024-11-04

    Jing Tang, Vaskuri C. S. Theja, Kejia Liu, Vaithinathan Karthikeyan, Yue Chen

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  9. Optimizing Sodium Ion Adsorption Through Robust d–d Orbital Modulation for Efficient Capacitive Deionization

    Advanced Functional Materials · 2024-11-05

    Muran Yu, Daqing Li, Guozhe Sui, Dongxuan Guo, Dawei Chu, Yue Li, Dong‐Feng Chai, Jinlong Li

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  10. Effects of the Fe/Ni ratio in double half-Heusler composition HfFe 1− x Ni x Sb

    Journal of Materials Chemistry C · 2024-11-29

    Kazuki Imasato, Philipp Sauerschnig, M. Miyata, Takao Ishida, Atsushi Yamamoto, M. Ohta

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  11. Achieving high thermoelectric performance of triple half-Heusler compositions enabled by high-throughput screening

    Journal of Materials Chemistry A · 2025-01-01

    Kazuki Imasato, Haruhiko Morito, Hidetoshi Miyazaki, Fumikazu Hosono, Philipp Sauerschnig, M. Miyata, Takao Ishida, Atsushi Yamamoto, Yukari Katsura, M. Ohta

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  12. Fine-tuning d-p hybridization in Ni-Bx cocatalyst for enhanced photocatalytic H2 production

    Nature Communications · 2025-01-22

    Haoyu Long, Xidong Zhang, Zhenyi Zhang, Jianjun Zhang, Jiaguo Yu, Huogen Yu

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  13. Theoretical Investigation of Elastic, Electronic, and Thermodynamic Properties of Half-Heusler Semiconductors ZrNiPb and ZrPdPb Under Pressure

    Nanomaterials · 2025-02-05

    Xiaorui Chen, Xin Zhang, Zhibin Shao, Jianzhi Gao, Minghu Pan

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  14. Enhancement of thermoelectric power factor in CaGe2 films through interlayer atomic modulation

    Applied Physics Letters · 2025-03-01

    Zhao Hu, Kenneth Magallon Senados, Takeaki Sakurai, T. Aizawa, Takao Mori

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  15. Fermi-Level Interstitial Electron Contributions: A Key Mechanism Driving Magnetism in Electrides

    Chemistry of Materials · 2025-03-12

    Jiahao Yu, Kun Li, Hideo Hosono, Junjie Wang

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  16. Structural, Magnetic, Electronic, and Optical Properties of New Half-Metallic Half-Heusler Alloys MVSn (M = Pd and Pt): First-Principles DFT Study

    Russian Journal of Physical Chemistry A · 2025-05-01

    M. Musa Saad H.‐E., B. O. Alsobhi

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  17. Data-driven approach for potential iron-based half-Heusler thermoelectrics with chemical bonding characteristics

    Science Advances · 2025-06-27

    Xue Nan, Kei Hayashi, Zhicheng Huang, Yuzuru Miyazaki

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  18. Tailoring D‐p Orbital Hybridization for Enhanced Photocatalytic H 2 O 2 Production Coupled with Glycerol Green Oxidation

    Advanced Functional Materials · 2025-07-01

    Kailin Xu, Jin H. Qian, Ocan Michael Christophar, Bianhe Lu, Taiping Xie, Sijing Tang, Yin Liu, Junwei Shen

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  19. Semiconductor-metal transition powers high-efficiency MgAgSb thermoelectrics

    Science Advances · 2025-07-04

    Airan Li, Longquan Wang, Xinzhi Wu, Jiankang Li, Xinyuan Wang, Gang Wu, Zhao Hu, Takao Mori

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  20. Toward Efficient Thermoelectric Materials and Devices: Advances, Challenges, and Opportunities

    Chemical Reviews · 2025-07-30

    Xiao‐Lei Shi, Nan‐Hai Li, Meng Li, Zhi‐Gang Chen

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  21. Regulating chemical and electronic structure of Ni-based catalysts via introducing heteroatoms for boosting electrochemical oxidation of borohydride

    Chemical Engineering Journal · 2025-08-06

    Ying J. Yang, Zhihong Cui, Caini Yi, Meilin Chen, Hang Yang, Xiaolong Hou, Guimiao Wang, Shuo Wang, Yuping Liu, Guozhong Cao, Danmei Yu, Xiaoyuan Zhou

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  22. Comprehensive landscape and simple rules for transition metal Heusler semiconductors

    Physical review. B./Physical review. B · 2025-09-17

    Yubo Zhang, Da Ke, Zirui Dong, Jun Luo

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  23. Fe-Mn modified biochar achieves Cu and Pb stabilization and soil carbon sequestration by breaking the electronic supply restrictions of the material

    Separation and Purification Technology · 2025-10-16

    Jianhua Li, Jianing Zhang, Shuyi Yang, Chong Peng, Yuanfei Wang, Yu Zhang, Tao E

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  24. Multiple Valleys and Band Nesting Driven by Weak p‐d Orbital Hybridization for Excellent Thermoelectric Performance in Low‐Symmetry Cu 2 HfTe 3

    Advanced Energy Materials · 2025-11-14

    Shike Xu, Ying‐Jie Zhu, Weiping Guo, Pengju Han, Shuyun Lou, Hongwei Ming, Yunpeng Zheng, Zhong‐Zhen Luo, Zhigang Zou

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  25. Carrier scattering considerations and thermoelectric power factors of half-Heuslers

    Journal of Materials Chemistry A · 2026-01-01

    Rajeev Dutt, Bhawna Sahni, Yao Zhao, Y. Go, Saff E. Awal Akhtar, Ankit Kumar, Sumit Kukreti, Patrizio Graziosi, Zhen Li, Neophytos Neophytou

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  26. Recent advances and challenges in thermoelectrics toward near-room-temperature and high-temperature applications

    Chemical Society Reviews · 2026-01-01

    Qianhui Lou, Jiayan Gong, Zizheng Zang, Sheng Qian, Y. T. Liu, Yu Zhang, Yuechu Wang, Shen Han, Chenguang Fu, Tiejun Zhu

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  27. Thermoelectric Property Mapping for High‐Performance Integrated MgAgSb‐MgCuSb System

    Advanced Science · 2026-01-15

    Jiankang Li, Airan Li, Longquan Wang, Xinzhi Wu, Raju Chetty, Takao Mori

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  28. Improving Stability of High‐Performance AgSbTe 2 Thermoelectrics by Lattice Regulation

    Advanced Functional Materials · 2026-03-28

    Di Zhang, Yueyue Cheng, Yelin Wu, Yanxue Li, Shanshan Hu, Zhiwei Chen, Weiwei Li, Yanzhong Pei

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  29. Discovery of a Compound near Mg 3 Sb 2 in the Mg–Sb–Ni System: The Crystal Structure, Stability, and Thermoelectric Performance

    Inorganic Chemistry · 2026-04-28

    Wanqing Yang, Yu Cai, Jiandi Liu, Guangfeng Zhang, Wei He, Tianhua Ju, Shuohai Fang, Hui Luo, Hongliang Dong, Zhikai Zhu, Changzhong Liao

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  30. Group IIIA metals-induced p-d orbital hybridization enhances the oxygen reduction performance of Pd based metallene in zinc-air batteries

    CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) · 2026-05-01

    Wenning Liu, Li An, Jinming Wang, Ruyue Li, Jie Mu, Yongde Long, Dan Qu, Yichang Liu, Yuxiang Hu, Xiayan Wang, Ning Jiang, Zaicheng Sun

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  31. Tailoring Ti centric electron correlation in XTiPd(X = Si, Ge, Sn, Pb) half Heusler alloys—A first principles insight

    Physica B Condensed Matter · 2026-05-21

    Athira Mohan, Rita John

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