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学者姓名：刘尧
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Nitrate electroreduction is promising for achieving effluent waste-water treatment and ammonia production with respect to the global nitrogen balance. However, due to the impeded hydrogenation process, high overpotentials need to be surmounted during nitrate electroreduction, causing intensive energy consumption. Herein, a hydroxide regulation strategy is developed to optimize the interfacial H2O behavior for accelerating the hydrogenation conversion of nitrate to ammonia at ultralow overpotentials. The well-designed Ru & horbar;Ni(OH)(2) electrocatalyst shows a remarkable energy efficiency of 44.6% at +0.1 V versus RHE and a nearly 100% Faradaic efficiency for NH3 synthesis at 0 V versus RHE. In situ characterizations and theoretical calculations indicate that Ni(OH)(2) can regulate the interfacial H2O structure with a promoted H2O dissociation process and contribute to the spontaneous hydrogen spillover process for boosting NO3 (-) electroreduction to NH3 at Ru sites. Furthermore, the assembled rechargeable Zn-NO3 (-)/ethanol battery system exhibits an outstanding long-term cycling stability during the charge-discharge tests with the production of high-value-added ammonium acetate, showing great potential for simultaneously achieving nitrate removal, energy conversion, and chemical synthesis. This work can not only provide a guidance for interfacial H2O regulation in extensive hydrogenation reactions but also inspire the design of a novel hybrid flow battery with multiple functions.
Keyword ：
ammonia synthesis ammonia synthesis hydrogen spillover hydrogen spillover interfacial H2O regulation interfacial H2O regulation nitrate electroreduction nitrate electroreduction rechargeable hybrid flow battery rechargeable hybrid flow battery ultralow overpotentials ultralow overpotentials
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| GB/T 7714 | Wan, Yuchi , Pei, Maojun , Tang, Yixiang et al. Interfacial Water Regulation for Nitrate Electroreduction to Ammonia at Ultralow Overpotentials [J]. | ADVANCED MATERIALS , 2025 , 37 (8) . |
| MLA | Wan, Yuchi et al. "Interfacial Water Regulation for Nitrate Electroreduction to Ammonia at Ultralow Overpotentials" . | ADVANCED MATERIALS 37 . 8 (2025) . |
| APA | Wan, Yuchi , Pei, Maojun , Tang, Yixiang , Liu, Yao , Yan, Wei , Zhang, Jiujun et al. Interfacial Water Regulation for Nitrate Electroreduction to Ammonia at Ultralow Overpotentials . | ADVANCED MATERIALS , 2025 , 37 (8) . |
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Passivation of magnesium (Mg) anode in the chloride-free magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI)(2)) electrolyte is a key challenge for Mg metal batteries. Tailoring solvation structure and solid electrolyte interphase (SEI) has been considered an effective strategy. Herein, a series of imidazole co-solvents with different branched-chain structures (methyl, ethyl, and propyl) are introduced into the Mg(TFSI)(2)-ether electrolyte to address the passivation issue. The ion-solvent interaction, interfacial adsorption effect, and SEI formation are comprehensively studied by theoretical calculations and experimental characterizations. Through molecular structure analysis, the long-chain 1-propylimidazole (PrIm) exhibits a strong coordination ability to Mg2+ and a favorable parallel adsorption configuration on the Mg surface. As a result, PrIm co-solvent can not only restructure the solvation sheath of Mg2+, but also act as a dynamic protective shield to repel a part of TFSI- and 1,2-dimethoxyethane (DME) away from the Mg surface. Benefiting from the synergistic regulation effect of interfacial chemistry and ion-solvent interactions, the chloride-free Mg(TFSI)(2)-DME + PrIm electrolyte ensures minimal interface passivation and achieves highly reversible Mg plating/stripping. This work provides a guiding strategy for solvation structure regulation and interface engineering for rechargeable Mg metal batteries.
Keyword ：
Adsorption Adsorption Imidazole co-solvent Imidazole co-solvent Magnesium metal battery Magnesium metal battery Mg(TFSI)(2) electrolyte Mg(TFSI)(2) electrolyte Solvation structure Solvation structure
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| GB/T 7714 | Yang, Aoqi , Gao, Xiang , Pei, Maojun et al. Synergistic Effects of Interfacial Chemistry and Ion-Solvent Interactions to Enable Reversible Magnesium Metal Anode in Chloride-Free Mg(TFSI)2 Electrolytes [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2025 . |
| MLA | Yang, Aoqi et al. "Synergistic Effects of Interfacial Chemistry and Ion-Solvent Interactions to Enable Reversible Magnesium Metal Anode in Chloride-Free Mg(TFSI)2 Electrolytes" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2025) . |
| APA | Yang, Aoqi , Gao, Xiang , Pei, Maojun , Zhou, Jiacong , Wang, Honggang , Liao, Can et al. Synergistic Effects of Interfacial Chemistry and Ion-Solvent Interactions to Enable Reversible Magnesium Metal Anode in Chloride-Free Mg(TFSI)2 Electrolytes . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2025 . |
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Spinel cobalt oxide (Co3O4), consisting of tetrahedral Co2+ (CoTd) and octahedral Co3+ (CoOh), is considered as promising earth-abundant electrocatalyst for chlorine evolution reaction (CER). Identifying the catalytic contribution of geometric Co site in the electrocatalytic CER plays a pivotal role to precisely modulate electronic configuration of active Co sites to boost CER. Herein, combining density functional theory calculations and experiment results assisted with operando analysis, we found that the CoOh site acts as the main active site for CER in spinel Co3O4, which shows better Cl- adsorption and more moderate intermediate adsorption toward CER than CoTd site, and does not undergo redox transition under CER condition at applied potentials. Guided by above findings, the oxygen vacancies were further introduced into the Co3O4 to precisely manipulate the electronic configuration of CoOh to boost Cl- adsorption and optimize the reaction path of CER and thus to enhance the intrinsic CER activity significantly. Our work figures out the importance of geometric configuration dependent CER activity, shedding light on the rational design of advanced electrocatalysts from geometric configuration optimization at the atomic level. (c) 2023 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press
Keyword ：
Active chlorine Active chlorine Chlorine evolution reaction Chlorine evolution reaction Electronic configuration optimization Electronic configuration optimization Geometry effects Geometry effects Spinel oxides Spinel oxides
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| GB/T 7714 | Cai, Linke , Liu, Yao , Zhang, Jingfang et al. Unveiling the geometric site dependent activity of spinel Co3O4 for electrocatalytic chlorine evolution reaction [J]. | JOURNAL OF ENERGY CHEMISTRY , 2024 , 92 : 95-103 . |
| MLA | Cai, Linke et al. "Unveiling the geometric site dependent activity of spinel Co3O4 for electrocatalytic chlorine evolution reaction" . | JOURNAL OF ENERGY CHEMISTRY 92 (2024) : 95-103 . |
| APA | Cai, Linke , Liu, Yao , Zhang, Jingfang , Jia, Qiqi , Guan, Jiacheng , Sun, Hongwei et al. Unveiling the geometric site dependent activity of spinel Co3O4 for electrocatalytic chlorine evolution reaction . | JOURNAL OF ENERGY CHEMISTRY , 2024 , 92 , 95-103 . |
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CO and H 2 S poisoning of Pt -based catalysts for hydrogen oxidation reaction (HOR) stands as one of the longstanding hindrances to the widespread commercialization of proton exchange membrane fuel cells. In this paper, a Ru/Ti 4 O 7 catalyst is successfully synthesized by the microwave -thermal method. This Ru/Ti 4 O 7 catalyst shows a much higher noble metal mass activity than those of commercial PtRu/C and conventional Ru/C catalysts. The performance of the Ru/Ti 4 O 7 catalyst under the exist of CO or H 2 S shows insignificant current decay, which is far superior to commercial PtRu/C and Pt/C catalysts. In this Ru/Ti 4 O 7 catalyst, the electron transfer between Ru and Ti to form d -p orbital hybridization is considered to be responsible for the favorable catalytic HOR performance and the corresponding CO and H 2 S tolerance. The interaction mechanism formed by electron transfer may open a promising way for the subsequent development of anti -poisoning catalysts for PEM fuel cell hydrogen oxidation reaction.
Keyword ：
CO poisoning CO poisoning H2 H2 Hydrogen oxidation reaction Hydrogen oxidation reaction PEM fuel cell PEM fuel cell
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| GB/T 7714 | Xie, Yujie , Lian, Bianyong , Deng, Shuqi et al. Advanced Ru/Ti 4 O 7 catalyst for Tolerating CO and H 2 S poisoning to hydrogen oxidation reaction [J]. | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 2024 , 65 : 205-214 . |
| MLA | Xie, Yujie et al. "Advanced Ru/Ti 4 O 7 catalyst for Tolerating CO and H 2 S poisoning to hydrogen oxidation reaction" . | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 65 (2024) : 205-214 . |
| APA | Xie, Yujie , Lian, Bianyong , Deng, Shuqi , Lin, Qingqu , Wang, Kaili , Zheng, Yun et al. Advanced Ru/Ti 4 O 7 catalyst for Tolerating CO and H 2 S poisoning to hydrogen oxidation reaction . | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 2024 , 65 , 205-214 . |
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The oxygen evolution reaction (OER) performance of NiCo LDH electrocatalysts can be improved through fluorine doping. The roles of Ni and Co active sites in such catalysts remain ambiguous and controversial. In addressing the issue, this study draws upon the molecular orbital theory and proposes the active center competitive mechanism between Ni and Co. The doped F-atoms can directly impact the valence state of metal atoms or exert an indirect influence through the dehydrogenation, thereby modulating the active center. As the F-atoms are progressively aggregate, the e(g) orbitals of Ni and Co transition from e(g)(2) to e(g)(1), and subsequently to e(g)(0). The corresponding valence state elevates from +2 to +3, and then to +4, signifying an initial increase followed by a subsequent decrease in the electrocatalytic performance. Furthermore, a series of F-NiCo LDH catalysts are synthesized to verify the e(g) orbital occupancy analysis, and the catalytic OER overpotentials are 303, 243, 240, and 246 mV at the current density of 10 mA cm(-2), respectively, which coincides well with the theoretical prediction. This investigation not only provides novel mechanistic insights into the transition and competition of Ni and Co in F-NiCo LDH catalysts but also establishes a foundation for the design of high-performance catalysts.
Keyword ：
competitive mechanism competitive mechanism dehydrogenation dehydrogenation e(g) orbital occupancy e(g) orbital occupancy F-NiCo LDH electrocatalyst F-NiCo LDH electrocatalyst valence state valence state
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| GB/T 7714 | Pei, Mao-Jun , Shuai, Yan-Kang , Gao, Xiang et al. Ni and Co Active Site Transition and Competition in Fluorine-Doped NiCo(OH)2 LDH Electrocatalysts for Oxygen Evolution Reaction [J]. | SMALL , 2024 , 20 (31) . |
| MLA | Pei, Mao-Jun et al. "Ni and Co Active Site Transition and Competition in Fluorine-Doped NiCo(OH)2 LDH Electrocatalysts for Oxygen Evolution Reaction" . | SMALL 20 . 31 (2024) . |
| APA | Pei, Mao-Jun , Shuai, Yan-Kang , Gao, Xiang , Chen, Jia-Cheng , Liu, Yao , Yan, Wei et al. Ni and Co Active Site Transition and Competition in Fluorine-Doped NiCo(OH)2 LDH Electrocatalysts for Oxygen Evolution Reaction . | SMALL , 2024 , 20 (31) . |
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Transition metal-based nanomaterials have emerged as promising electrocatalysts for oxygen evolution reaction (OER). Considerable research efforts have shown that self-reconstruction occurs on these nanomaterials under operating conditions of OER process. However, most of them undergo incomplete reconstruction with limited thickness of reconstruction layer, leading to low component utilization and arduous exploration of real catalytic mechanism. Herein, we identify the dynamic behaviors in complete reconstruction of Co-based complexes during OER. The hollow phytic acid (PA) cross-linked CoFe-based complex nanoboxes with porous nanowalls are designed because of their good electrolyte penetration and mass transport ability, in favor of the fast and complete reconstruction. A series of experiment characterizations demonstrate that the reconstruction process includes the fast substitution of PA by OH- to form Co(Fe)(OH)(x) and subsequent potential-driven oxidation to Co(Fe)OOH. The obtained CoFeOOH delivers a low overpotential of 290 mV at a current density of 10 mA cm(-2) and a long-term stability. The experiment results together with theory calculations reveal that the Fe incorporation can result in the electron rearrangement of reconstructed CoFeOOH and optimization of their electronic structure, accounting for the enhanced OER activity. The work provides new insights into complete reconstruction of metal-based complexes during OER and offers guidelines for rational design of high-performance electrocatalysts.
Keyword ：
Co-based complex Co-based complex Complete reconstruction Complete reconstruction Oxygen evolution reaction Oxygen evolution reaction Precatalysts Precatalysts
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| GB/T 7714 | Zhang, Jingfang , Wu, Danyang , Cai, Linke et al. Identifying the dynamic behaviors in complete reconstruction of Co-based complex precatalysts during electrocatalytic oxygen evolution [J]. | JOURNAL OF ENERGY CHEMISTRY , 2024 , 100 : 226-233 . |
| MLA | Zhang, Jingfang et al. "Identifying the dynamic behaviors in complete reconstruction of Co-based complex precatalysts during electrocatalytic oxygen evolution" . | JOURNAL OF ENERGY CHEMISTRY 100 (2024) : 226-233 . |
| APA | Zhang, Jingfang , Wu, Danyang , Cai, Linke , Lu, Youluan , Cheng, Fanpeng , Shi, Lijuan et al. Identifying the dynamic behaviors in complete reconstruction of Co-based complex precatalysts during electrocatalytic oxygen evolution . | JOURNAL OF ENERGY CHEMISTRY , 2024 , 100 , 226-233 . |
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Carbon materials are commonly integrated with TiO2 to achieve high carrier mobility and excellent photocatalytic performance, and the chemical bond between TiO2 - C is considered as a significant strategy to enhance efficiency. Nevertheless, few analyses have elucidated the formation mechanism of Ti3+ - C bonds and the underlying reasons for the performance enhancement. To address these issues, this study conducts an in-depth investigation into the electronic structure of TiO2 - C and demonstrates that the charge in the nonbonding molecular orbital t2g of Ti3+ is transferred to the unoccupied 2p energy level of C through the formation of 1 pi and 2 pi bonds, i.e., (Ti 3d(xz) - C 2p(y)) and (Ti3d(xy) - C 2p(x)). The hybridization of t(2g)-2p orbitals endows the Ti3+ - C bond with higher carrier mobility and a stronger binding force, thereby contributing to stable photocatalytic H-2 production. Inspired by this scenario, the NSTiO2/rGO hybrid architecture, featuring the {101}/{001} surface heterojunction and the Ti3+ - C interfacial chemical bond, has been constructed. As a result, the hybrid catalyst exhibited excellent photocatalytic cycling stability of 92.9% and an H-2 evolution rate of 33.4 mmolh(-1)g(-1). This work proposes a strategy for designing efficient photocatalyst by regulating orbitals to achieve high-performance photocatalytic methanol splitting.
Keyword ：
cycling stability cycling stability photocatalytic methanol splitting photocatalytic methanol splitting surface heterojunction surface heterojunction t(2g)-2p orbital modulation t(2g)-2p orbital modulation Ti3+ - C chemical bond Ti3+ - C chemical bond
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| GB/T 7714 | Yu, Wen-Bei , Zhang, Heng-Rui , Zhang, Hong-Wei et al. Modulating Ti t2g Orbital Bonding in Dual-Channeled TiO2/rGO Hybrid Architecture for Stable Photocatalytic Methanol to Hydrogen [J]. | ADVANCED FUNCTIONAL MATERIALS , 2024 , 34 (52) . |
| MLA | Yu, Wen-Bei et al. "Modulating Ti t2g Orbital Bonding in Dual-Channeled TiO2/rGO Hybrid Architecture for Stable Photocatalytic Methanol to Hydrogen" . | ADVANCED FUNCTIONAL MATERIALS 34 . 52 (2024) . |
| APA | Yu, Wen-Bei , Zhang, Heng-Rui , Zhang, Hong-Wei , Liu, Yao , Li, Yu , Su, Bao-Lian . Modulating Ti t2g Orbital Bonding in Dual-Channeled TiO2/rGO Hybrid Architecture for Stable Photocatalytic Methanol to Hydrogen . | ADVANCED FUNCTIONAL MATERIALS , 2024 , 34 (52) . |
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The chloride-mediated ethylene oxidation reaction (EOR) of ethylene chlorohydrin (ECH) via electrocatalysis is practically attractive because of its sustainability and mild reaction conditions. However, the chlorine oxidation reaction (COR), which is essential for the above process, is commonly catalyzed by dimensionally stable anodes (DSAs) with high contents of precious Ru and/or Ir. The development of highly efficient COR electrocatalysts composed of nonprecious metals or decreased amounts of precious metals is highly desirable. Herein, we report a modified Co3O4 with a single-atom Ir substitution (Ir-1/Co3O4) as a highly efficient COR electrocatalyst for chloride-mediated EOR to ECH in neutral seawater. Ir-1/Co3O4 achieves a Faradaic efficiency (FE) of up to 94.8 % for ECH generation and remarkable stability. Combining experimental results and density functional theory (DFT) calculations, the unique atomically asymmetrical Ir-O-Co configuration with a strong electron coupling effect in Ir1/Co3O4 can accelerate electron transfer to increase the reaction kinetics and maintain the structural stability of Co3O4 during COR. Moreover, a coupling reaction system integrating the anodic chloride-mediated and cathodic H2O2-mediated EOR show a total FE of similar to 170 % for paired electrosynthesis of ECH and ethylene glycol (EG) using ethylene as the raw material. The technoeconomic analysis highlights the promising application prospects of this system.
Keyword ：
chlorine oxidation reaction chlorine oxidation reaction Electrocatalysis Electrocatalysis ethylene oxidation ethylene oxidation single atom single atom spinel oxides spinel oxides
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| GB/T 7714 | Cai, Linke , Liu, Yao , Gao, Ying et al. Atomically Asymmetrical Ir-O-Co Sites Enable Efficient Chloride-Mediated Ethylene Electrooxidation in Neutral Seawater [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 64 (5) . |
| MLA | Cai, Linke et al. "Atomically Asymmetrical Ir-O-Co Sites Enable Efficient Chloride-Mediated Ethylene Electrooxidation in Neutral Seawater" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 64 . 5 (2024) . |
| APA | Cai, Linke , Liu, Yao , Gao, Ying , Zhao, Bo-Hang , Guan, Jiacheng , Liu, Xiao et al. Atomically Asymmetrical Ir-O-Co Sites Enable Efficient Chloride-Mediated Ethylene Electrooxidation in Neutral Seawater . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2024 , 64 (5) . |
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Spinel cobalt oxide(Co3O4),consisting of tetrahedral Co2+(CoTd)and octahedral Co3+(CoOh),is considered as promising earth-abundant electrocatalyst for chlorine evolution reaction(CER).Identifying the cat-alytic contribution of geometric Co site in the electrocatalytic CER plays a pivotal role to precisely mod-ulate electronic configuration of active Co sites to boost CER.Herein,combining density functional theory calculations and experiment results assisted with operando analysis,we found that the CoOh site acts as the main active site for CER in spinel Co3O4,which shows better Cl-adsorption and more moderate inter-mediate adsorption toward CER than CoTd site,and does not undergo redox transition under CER condi-tion at applied potentials.Guided by above findings,the oxygen vacancies were further introduced into the Co3O4 to precisely manipulate the electronic configuration of Cooh to boost Cl-adsorption and opti-mize the reaction path of CER and thus to enhance the intrinsic CER activity significantly.Our work fig-ures out the importance of geometric configuration dependent CER activity,shedding light on the rational design of advanced electrocatalysts from geometric configuration optimization at the atomic level.
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| GB/T 7714 | Linke Cai , Yao Liu , Jingfang Zhang et al. Unveiling the geometric site dependent activity of spinel Co3O4 for electrocatalytic chlorine evolution reaction [J]. | 能源化学 , 2024 , 92 (5) : 95-103 . |
| MLA | Linke Cai et al. "Unveiling the geometric site dependent activity of spinel Co3O4 for electrocatalytic chlorine evolution reaction" . | 能源化学 92 . 5 (2024) : 95-103 . |
| APA | Linke Cai , Yao Liu , Jingfang Zhang , Qiqi Jia , Jiacheng Guan , Hongwei Sun et al. Unveiling the geometric site dependent activity of spinel Co3O4 for electrocatalytic chlorine evolution reaction . | 能源化学 , 2024 , 92 (5) , 95-103 . |
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Urea oxidation reaction (UOR) emerges as a promising alternative anodic half-reaction to oxygen evolution reaction (OER) in an electrochemical CO2 reduction reaction (ECRR) system. Herein, a Ni/MnO heterojunction with extraordinary UOR activity is synthesized on Ni foam. Ex situ/in situ characterization and theoretical calculation reveal that the outstanding UOR performance of Ni/MnO catalyst can be ascribed to two successive surface reconstructions. In the first and second surface reconstructions, Ni(OH)(2)/MnOOH and NiOOH/MnOOH heterojunctions are formed on the catalyst surface, and Mn and Ni sites serve as the active sites, respectively. The heterojunctions formed can enhance UOR activity by reducing the surface reconstruction potential and optimizing the adsorption energy of intermediates through electronic structure modulation and d-band center regulation. When employed as the UOR anode in the CO2 electrolyzer, it requires 375 mV less voltage at 10 mA cm(-2) than the OER, revealing the great potential of applying such Ni/MnO catalyst as the anodic UOR in an ECRR system for carbon neutrality.
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| GB/T 7714 | Wang, Kaili , Pei, Maojun , Shuai, Yankang et al. Rapid Two Surface Reconstructions of Ni/MnO Heterojunction for Superior Urea Electrolysis [J]. | ACS ENERGY LETTERS , 2024 , 9 (9) : 4682-4690 . |
| MLA | Wang, Kaili et al. "Rapid Two Surface Reconstructions of Ni/MnO Heterojunction for Superior Urea Electrolysis" . | ACS ENERGY LETTERS 9 . 9 (2024) : 4682-4690 . |
| APA | Wang, Kaili , Pei, Maojun , Shuai, Yankang , Liu, Yao , Deng, Shuqi , Zhuang, Zewen et al. Rapid Two Surface Reconstructions of Ni/MnO Heterojunction for Superior Urea Electrolysis . | ACS ENERGY LETTERS , 2024 , 9 (9) , 4682-4690 . |
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