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Balancing electron transfer and intermediate adsorption ability of metallic Ni-Fe-re-P bifunctional catalysts via 4f-2p-3d electron interaction for enhanced water splitting

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Journal of Energy Chemistry 2024年第7期94卷 458-465页

作者： Hong-Rui Zhao Cheng-Zong Yuan Chenliang Zhou Wenkai Zhao Lunliang Zhang Cong-Hui Li Lei Xin Fuling Wu Shufeng Ye Xiaomeng Zhang Yunfa Chen School of Rare Earths University of Science and Technology of ChinaHefei 230026AnhuiChina Jiangxi Province research Institute of Rare Earths Ganjiang Innovation AcademyChinese Academy of SciencesGanzhou 341119JiangxiChina State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Balancing electron transfer and intermediate adsorption ability of bifunctional catalysts via tailoring electronic structures is crucial for green hydrogen production,while it still remains challenging due to lacking efficient ***,one efficient and universal strategy is developed to greatly regulate electronic structures of the metallic Ni-Fe-P catalysts via in-situ introducing the rare earth(re)atoms(Ni-Fe-re-P,re=La,Ce,Pr,and Nd).Accordingly,the as-prepared optimal Ni-Fe-Ce-P/CC self-supported bifunctional electrodes exhibited superior electrocatalytic activity and excellent stability with the low overpotentials of 247 and 331 mV at 100 mA cm^(-2) for HER and OER,*** the assembled electrolyzer,the Ni-Fe-Ce-P/CC as bifunctional electrodes displayed low operation potential of 1.49 V to achieve a current density of 10 mA cm^(-2),and the catalytic performance can be maintained for 100 *** results combined with density functional theory(DFT)calculation reveal that Ce doping leads to electron decentralization and crystal structure distortion,which can tailor the band structures and d-band center of Ni-Fe-P,further increasing conductivity and optimizing intermediate adsorption *** work not only proposes a valuable strategy to regulate the electron transfer and intermediate adsorption of electrocatalysts via re atoms doping,but also provides a deep under-standing of regulation mechanism of metallic electrocatalysts for enhanced water splitting.

关键词： re atoms Electron transfer Adsorption energy Oxygen evolution Hydrogen evolution

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Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs

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Frontiers of physics 2016年第2期11卷 67-73页

作者： Juan ren Ning-Chao Zhang Peng Wang Chao Ning Hong Zhang Xiao-Juan Peng School of Science Xi'an Technological University Xi'an 710032 China College of Electronics and Information Engineering Xi'an Technological University Xi'an 710032 China College of Physical Science and Technology Sichuan University Chengdu 610065 China Institute of Fluid Physics China Academy of Engineering Physics Mianyang 621900 China

Stable geometries, electronic structures, and magnetic properties of （8,0） and （4,4） single-walled BN nanotubes （BNNTs） doped with rare-earth （re） atoms are investigated using the first-principles pseudopotential plane wave method with density functional theory （DFT）. The results show that these re atoms can be effectively doped in BNNTs with favorable energies. Because of the curvature effect, the values of binding energy for re-atom-doped （4,4） BNNTs are larger than those of the same atoms on （8,0） BNNTs. Electron transfer between re-5d, 6s, and B-2p, N-2p orbitals was also observed. Furthermore, electronic structures and magnetic properties of BNNTs can be modified by such doping. The results show that the adsorption of Ce, Pm, Sm, and Eu atoms can induce magnetization, while no magnetism is observed when BNNTs are doped with La. These results are useful for spintronics applications and for developing magnetic nanostructures.

关键词： density functional theory re atoms single-walled BN nanotubes doping

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First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs

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Frontiers of physics 2012年第3期7卷 353-359页

作者： Shun-li Yue Hong Zhang College of Physical Science and Technology Sichuan UniversityChengdu 610065China

The adsorptions of rare-earth （re） atoms on （6, 0） and （8, 0） single-walled carbon nanotubes （SWCNTs） have been investigated by using the first-principles pseudopotential plane wave method within density functional theory （DFT）. The binding energy, Mulliken charge, magnetic properties, band structure and DOS were calculated and analyzed. Most of re atoms including Nd, Sm and Eu have a magnetic ground state with a significant magnetic moment. Some electrons transfer between re-5d, 6s and C-2p orbitals. Owing to the curvature effect, the values of binding energy for re atoms doped （6, 0） SWCNT are lower than those of the same atoms on （8, 0） SWCNT. The pictures of DOS show that hybridizations between re-5d, 6s states and C-2p orbitals and between re-4f and C-2p orbitals appear near the Fermi level. results indicate that the properties of SWCNTs can be modified by the adsorptions of re atoms.

关键词： DFT re atoms single-walled carbon nanotubes (SWCNTs) doping

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