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学者姓名：姜蓉
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Abstract ：
Single-atom catalysts (SACs) are emerging as promising candidates for electrochemical nitrogen reduction reaction (NRR). Previous studies have shown that the single-atom centers of SACs can not only serve as active sites, but also act as promoters to affect the catalytic properties. However, the use of single metal atoms as promoters in electrocatalysis has rarely been studied. In this work, the defective Keggin-type phosphomolybdic acid (PMA) is used as a substrate to support the single metal atoms. We aim to tune the electronic structures of the exposed molybdenum active sites on defective PMA by using these supported single atoms as promoters for efficient NRR. Firstly, the stability and N2 adsorption capacity were studied to screen for an effective catalyst capable of activating N2. Most of the SACs were found to have good stability and N2 adsorption capacity. Then, we compared the selectivity and NRR activity of the catalysts and found that catalysts with metal atom promoters have improved NRR selectivity and activity. Finally, electronic structure analysis was carried out to understand the promoting effect of the promoter on N2 activation and the activity of the NRR process. This work provides a new strategy for designing efficient catalysts for electrocatalytic reactions by introducing promoters. A new strategy is proposed for designing efficient catalysts for electrocatalytic nitrogen reduction by introducing single atom promoters.
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| GB/T 7714 | Lin, Linghui , Ma, Ruijie , Jiang, Rong et al. Design of high performance nitrogen reduction electrocatalysts by doping defective polyoxometalate with a single atom promoter [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2024 , 26 (10) : 8494-8503 . |
| MLA | Lin, Linghui et al. "Design of high performance nitrogen reduction electrocatalysts by doping defective polyoxometalate with a single atom promoter" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 26 . 10 (2024) : 8494-8503 . |
| APA | Lin, Linghui , Ma, Ruijie , Jiang, Rong , Lin, Sen . Design of high performance nitrogen reduction electrocatalysts by doping defective polyoxometalate with a single atom promoter . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2024 , 26 (10) , 8494-8503 . |
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Single-atom catalysts(SACs)have recently emerged as stars in boosting the synthesis of NH3 from N2,as the catalytic performance of the supported single atoms can be modulated by their coordination environment.In this work,we propose a new strategy,based on comprehensive density functional theory calculations,whereby the coordination environment of a single Mo atom can be tuned by a central heteroatom(X=Fe,Co,Ni,Cu,Zn,Ga,Ge,and As)in the Kegging-type polyoxometalate(POM,(XW12O40)n-)substrate to catalyze the electrochemical nitrogen reduction reactions(NRR).Firstly,we demonstrate that the single Mo atom binds strongly to the POM surface oxygen hollow sites without aggregation.Secondly,the adsorption of*N2 on the POM-supported Mo atom is investigated and the reactivity is assessed by calculating the thermodynamics of the NRR.The results show that the POM(X=Co and As)supported Mo atom has high NRR activity with low limiting potentials.Finally,we reveal the origin of the NRR activity by analyzing the electronic structure.The results show that the charge on the O atoms of oxygen hollow sites is affected by the central heteroatom.Due to such effect,it can be found that more d electrons are transferred from Mo supported by POM(X=Co and As)to*N2,thus the N≡N triple bond is activated.This strategy of coordination environment tuning proposed in this work provides a useful guide for the design of efficient catalysts for electrocatalysis.
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| GB/T 7714 | Linghui Lin , Fenfei Wei , Rong Jiang et al. The role of central heteroatom in electrochemical nitrogen reduction catalyzed by polyoxometalate-supported single-atom catalyst [J]. | 纳米研究（英文版） , 2023 , 16 (1) : 309-317 . |
| MLA | Linghui Lin et al. "The role of central heteroatom in electrochemical nitrogen reduction catalyzed by polyoxometalate-supported single-atom catalyst" . | 纳米研究（英文版） 16 . 1 (2023) : 309-317 . |
| APA | Linghui Lin , Fenfei Wei , Rong Jiang , Yucheng Huang , Sen Lin . The role of central heteroatom in electrochemical nitrogen reduction catalyzed by polyoxometalate-supported single-atom catalyst . | 纳米研究（英文版） , 2023 , 16 (1) , 309-317 . |
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The electrocatalytic oxygen reduction reaction (2e(-) ORR) via a two-electron process is a promising pathway for the production of hydrogen peroxide (H2O2). Here, we systematically investigated the 2e(-) ORR process on graphdiyne (GDY) supported single transition metal atoms (TM1@GDY) using density functional theory (DFT) calculations. Among the 23 TM1@GDY catalysts, Pt-1@GDY showed the best performance for the H2O2 product with an overpotential as low as 0.15 V. The electronic structure analysis, on the one hand, elucidates that the electron transfer between Pt-1@GDY and the adsorbed O-2 facilitates the activation of O-2, and, on the other hand, reveals that the high 2e(-) ORR activity of Pt-1@GDY lies in the transfer of electrons from the filled Pt-3d orbitals to the 2p antibonding orbitals of OOH*, which effectively activates the O-O bond. This work provides insights to design efficient electrocatalysts for H2O2 generation.
Keyword ：
density functional theory (DFT) density functional theory (DFT) electrocatalytic electrocatalytic graphdiyne (GDY) graphdiyne (GDY) H2O2 H2O2 ORR ORR single-atom catalysts single-atom catalysts
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| GB/T 7714 | Lian, Kangkang , Wan, Qiang , Jiang, Rong et al. Electrocatalytic Oxygen Reduction to Hydrogen Peroxide on Graphdiyne-Based Single-Atom Catalysts: First-Principles Studies [J]. | CATALYSTS , 2023 , 13 (2) . |
| MLA | Lian, Kangkang et al. "Electrocatalytic Oxygen Reduction to Hydrogen Peroxide on Graphdiyne-Based Single-Atom Catalysts: First-Principles Studies" . | CATALYSTS 13 . 2 (2023) . |
| APA | Lian, Kangkang , Wan, Qiang , Jiang, Rong , Lin, Sen . Electrocatalytic Oxygen Reduction to Hydrogen Peroxide on Graphdiyne-Based Single-Atom Catalysts: First-Principles Studies . | CATALYSTS , 2023 , 13 (2) . |
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Polysulfide-based multilevel memorizers are promising as novel memorizers, in which the occurrence of S-n(2-) relaxation is key for their multilevel memory. However, the effects of crystal packing and the side group of organic ligands on S-n(2-) relaxation are still ambiguous. In this work, ionic [Zn(S-6)(2)Zn-2(Bipy)(2)SO4 (1), Zn(S-6)(2)Zn(Pmbipy)(3) (2)] and neutral [ZnS6(Ombipy) (3), ZnS6(Phen)(2) (4)] Zn/polysulfide/organic complexes with different packing modes and structures of organic ligands have been synthesized and were fabricated as memory devices. In both ionic and neutral Zn complexes, the S-6(2-) relaxation will be blocked by steric hindrances due to the packing of counter-cations and hydrogen-bond restrictions. Consequently, only the binary memory performances can be seen in FTO/1/Ag, FTO/2/Ag, and FTO/4/Ag, which originate from the more condensed packing of conjugated ligands upon electrical stimulus. Interestingly, FTO/3/Ag illustrates the unique thermally triggered reversible binary-ternary switchable memory performance. In detail, after introducing a methyl group on the 6 '-position of bipyridine in ZnS6(Ombipy) (3), the ring-to-chain relaxation of S-6(2-) anions at room temperature will be inhibited, but it can happen at a higher temperature of 120 degrees C, which has been verified by elongated S-S lengths and the strengthened C-HS hydrogen bond upon heating. The rules drawn in this work will provide a useful guide for the design of stimulus-responsive memorizers that can be applied in special industries such as automobile, oil, and gas industries.
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| GB/T 7714 | Lin, Xiaoli , Zhou, Panke , Gao, Yiqun et al. Implementation of Thermal-Triggered Binary-Ternary Switchable Memory Performance in Zn/polysulfide/organic Complex-Based Memorizers by Finely Modulating the S6 2- Relaxation [J]. | INORGANIC CHEMISTRY , 2023 , 63 (1) : 775-783 . |
| MLA | Lin, Xiaoli et al. "Implementation of Thermal-Triggered Binary-Ternary Switchable Memory Performance in Zn/polysulfide/organic Complex-Based Memorizers by Finely Modulating the S6 2- Relaxation" . | INORGANIC CHEMISTRY 63 . 1 (2023) : 775-783 . |
| APA | Lin, Xiaoli , Zhou, Panke , Gao, Yiqun , Li, Tao , Chen, Xiong , Li, Haohong et al. Implementation of Thermal-Triggered Binary-Ternary Switchable Memory Performance in Zn/polysulfide/organic Complex-Based Memorizers by Finely Modulating the S6 2- Relaxation . | INORGANIC CHEMISTRY , 2023 , 63 (1) , 775-783 . |
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Strong electron-poor cation diphenyliodonium was firstly incorporated with transition metal thiocyanates to obtain three new photo-sensitive hybrids, (DPI)(3)[Mn(SCN)(5)(H2O)]center dot 0.25H(2)O (alpha-1), {(DPI)(2)[Ni(SCN)(4)]}(n) (alpha-2) and ((DPI)(6)[Cd-3(SCN)(12)]}(n) (alpha-3) (DPI+ = diphenyliodonium), whose photo-induced structural transformations to corresponding beta-phases have been disclosed. After irradiating, all the MX6 octahedrons stretch clearly along the M-S directions, and C-H center dot center dot center dot pi interactions and the secondary hypervalent I(III)center dot center dot center dot S halogen bonds are weakened. The hydrogen bonds are also weakened, except for those in 1. Time-dependent solid-state UV-vis spectra, PXRD patterns and EPR spectra before and after irradiating were obtained to prove the irreversible structural transformations of the hybrids, during which minor structural adjustments occurred. Consequently, the fluorescence emission changed from blue (alpha-3) to yellow (beta-3) upon irradiation. Interestingly, obvious photomagnetization on 1 with a chi T-M increase of 14.89% and photodemagnetization on 2 with a chi T-M decrease of 12.82% can be observed. Finally, these hybrids can be used as long-term inkless and erasable print media. This work demonstrates the potential application of diphenyliodonium-based hybrids in some photo-sensitive functional materials.
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| GB/T 7714 | Song, Kai-Yue , Yang, Zhen-Cong , Zhou, Pan-Ke et al. Photo-sensitive hybrids constructed from diphenyliodonium and metal-thiocyanates: photo-induced structure and property transformations [J]. | CRYSTENGCOMM , 2022 , 24 (6) : 1237-1247 . |
| MLA | Song, Kai-Yue et al. "Photo-sensitive hybrids constructed from diphenyliodonium and metal-thiocyanates: photo-induced structure and property transformations" . | CRYSTENGCOMM 24 . 6 (2022) : 1237-1247 . |
| APA | Song, Kai-Yue , Yang, Zhen-Cong , Zhou, Pan-Ke , Zong, Lu-Lu , Li, Hao-Hong , Jiang, Rong et al. Photo-sensitive hybrids constructed from diphenyliodonium and metal-thiocyanates: photo-induced structure and property transformations . | CRYSTENGCOMM , 2022 , 24 (6) , 1237-1247 . |
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Two new copper(i) iodide-based hybrids, i.e. (Py3P-O-PPy3)(Cu2I4) (1) and (Py3P-O-PPy3)(Cu4I6) (2) (Py = pyrrolidine), have been prepared, in which the tripodal diphosphonium (Py3P-O-PPy3)(2+) is in situ generated in the one-pot synthesis. The disordered (Cu4I6)(2-) tetramers are rare with two sets of tetracuprate centers. Interestingly, 1 exhibits sensitive luminescence mechanochromism, which is ascribed to the disturbed cuprophilic Cu...Cu interactions and the crystalline packing adjustment by destroying C-H...I hydrogen bonds during mechanical force. In particular, the luminescence thermochromism is unique, whose fluorescence intensity is strengthened with the elevated temperature. This could be due to the S-2-S-1 internal conversion on the linear P-O-P backbone, which will be bent upon heating. Simultaneous luminescence thermo/mechanochromism can also be monitored in 1. However, no luminescence thermo/mechanochromic performances can be detected in 2, so the luminescence thermo/mechanochromism of 1 could be quenched with DMF. The conclusions in this work might provide a new large-scale synthesis strategy for intelligent responsive luminescent materials.
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| GB/T 7714 | Yang, Zhen-Cong , Song, Kai-Yue , Zhou, Pan-Ke et al. Sensitive luminescence mechanochromism and unique luminescence thermochromism tuned by bending the P-O-P skeleton in the diphosphonium/iodocuprate(I) hybrid [J]. | CRYSTENGCOMM , 2022 , 24 (27) : 4940-4947 . |
| MLA | Yang, Zhen-Cong et al. "Sensitive luminescence mechanochromism and unique luminescence thermochromism tuned by bending the P-O-P skeleton in the diphosphonium/iodocuprate(I) hybrid" . | CRYSTENGCOMM 24 . 27 (2022) : 4940-4947 . |
| APA | Yang, Zhen-Cong , Song, Kai-Yue , Zhou, Pan-Ke , Zong, Lu-Lu , Li, Hao-Hong , Chen, Zhi-Rong et al. Sensitive luminescence mechanochromism and unique luminescence thermochromism tuned by bending the P-O-P skeleton in the diphosphonium/iodocuprate(I) hybrid . | CRYSTENGCOMM , 2022 , 24 (27) , 4940-4947 . |
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Single-atom catalysts (SACs) have recently emerged as stars in boosting the synthesis of NH3 from N-2, as the catalytic performance of the supported single atoms can be modulated by their coordination environment. In this work, we propose a new strategy, based on comprehensive density functional theory calculations, whereby the coordination environment of a single Mo atom can be tuned by a central heteroatom (X = Fe, Co, Ni, Cu, Zn, Ga, Ge, and As) in the Kegging-type polyoxometalate (POM, (XW12O40)(n-)) substrate to catalyze the electrochemical nitrogen reduction reactions (NRR). Firstly, we demonstrate that the single Mo atom binds strongly to the POM surface oxygen hollow sites without aggregation. Secondly, the adsorption of N-star(2) on the POM-supported Mo atom is investigated and the reactivity is assessed by calculating the thermodynamics of the NRR. The results show that the POM (X = Co and As) supported Mo atom has high NRR activity with low limiting potentials. Finally, we reveal the origin of the NRR activity by analyzing the electronic structure. The results show that the charge on the O atoms of oxygen hollow sites is affected by the central heteroatom. Due to such effect, it can be found that more d electrons are transferred from Mo supported by POM (X = Co and As) to N-star(2), thus the N N triple bond is activated. This strategy of coordination environment tuning proposed in this work provides a useful guide for the design of efficient catalysts for electrocatalysis.
Keyword ：
central heteroatom central heteroatom density functional theory density functional theory electrochemical nitrogen reduction electrochemical nitrogen reduction polyoxometalate polyoxometalate single-atom catalyst single-atom catalyst
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| GB/T 7714 | Lin, Linghui , Wei, Fenfei , Jiang, Rong et al. The role of central heteroatom in electrochemical nitrogen reduction catalyzed by polyoxometalate-supported single-atom catalyst [J]. | NANO RESEARCH , 2022 , 16 (1) : 309-317 . |
| MLA | Lin, Linghui et al. "The role of central heteroatom in electrochemical nitrogen reduction catalyzed by polyoxometalate-supported single-atom catalyst" . | NANO RESEARCH 16 . 1 (2022) : 309-317 . |
| APA | Lin, Linghui , Wei, Fenfei , Jiang, Rong , Huang, Yucheng , Lin, Sen . The role of central heteroatom in electrochemical nitrogen reduction catalyzed by polyoxometalate-supported single-atom catalyst . | NANO RESEARCH , 2022 , 16 (1) , 309-317 . |
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Here, we studied Al or B atom-doped carbon nitride (g-C3N4 and C2N) as catalysts for H-2 activation and acetylene hydrogenation using density functional theory calculations. The Al or B could be assembled with the surface N atoms of carbon nitride to form diverse frustrated Lewis pairs (FLPs). The results show that Al-N FLPs had lower barriers of H-2 activation in comparison with B-N FLPs. The heterolytic H-2 dissociation catalyzed by Al-N FLPs led to the formation of Al-H and N-H species. The Al-H species were highly active in the first hydrogenation of acetylene to C2H3*, yielding a mild barrier, while in the second hydrogenation step, the reaction between C2H3 and the H of N-H species caused a relatively high barrier. Electronic structure analysis demonstrated the electron transfer in the heterolytic H-2 cleavage and explained the activity differences in various FLPs. The results suggest that Al with the surface N of carbon nitride can act as an FLP to catalyze the H-2 activation and acetylene hydrogenation, thus providing a new strategy for the future development of noble metal-free hydrogenation catalysts.
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| GB/T 7714 | Wan, Qiang , Li, Juan , Jiang, Rong et al. Construction of frustrated Lewis pairs on carbon nitride nanosheets for catalytic hydrogenation of acetylene [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2021 , 23 (42) : 24349-24356 . |
| MLA | Wan, Qiang et al. "Construction of frustrated Lewis pairs on carbon nitride nanosheets for catalytic hydrogenation of acetylene" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23 . 42 (2021) : 24349-24356 . |
| APA | Wan, Qiang , Li, Juan , Jiang, Rong , Lin, Sen . Construction of frustrated Lewis pairs on carbon nitride nanosheets for catalytic hydrogenation of acetylene . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2021 , 23 (42) , 24349-24356 . |
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Many highly active electrocatalysts for the reduction of N-2 to NH3 (NRR) have been synthesized but suffer from poor selectivity. One crucial reason is that the adsorption of hydrogen often dominates at the active centers at applied voltage, which leads to the competitive hydrogen evolution reaction. This work used density functional theory (DFT) calculations to develop a class of stable polyoxometalate-based electrocatalysts including phosphomolybdic-, phosphotungstic-, silicotungstic-, and silicomolybdic-acid supported Ru single atoms to efficiently catalyze the NRR process with an overpotential lower than 0.25 V. More importantly, phosphomolybdic- and phosphotungstic acid-supported Ru electrocatalysts can achieve high selectivity at applied voltage. This work offers useful insights into designing high-performance polyoxometalate-based electrocatalysts for the NRR.
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| GB/T 7714 | Lin, Linghui , Gao, Liye , Xie, Ke et al. Ru-polyoxometalate as a single-atom electrocatalyst for N-2 reduction to NH3 with high selectivity at applied voltage: a perspective from DFT studies [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2020 , 22 (14) : 7234-7240 . |
| MLA | Lin, Linghui et al. "Ru-polyoxometalate as a single-atom electrocatalyst for N-2 reduction to NH3 with high selectivity at applied voltage: a perspective from DFT studies" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 . 14 (2020) : 7234-7240 . |
| APA | Lin, Linghui , Gao, Liye , Xie, Ke , Jiang, Rong , Lin, Sen . Ru-polyoxometalate as a single-atom electrocatalyst for N-2 reduction to NH3 with high selectivity at applied voltage: a perspective from DFT studies . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2020 , 22 (14) , 7234-7240 . |
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The design of single-component broadband photoemitters with high stability is imperative for the development of next-generation WLEDs. In this work, 1D cationic haloplumbate chains and rigid luminescent naphthalene dicarboxylate (2,6-ndc) with a larger conjugated system were used to construct crystalline single-component broadband photoemitters, i.e. formulated as [(Pb4X2)(ndc)(4)center dot A(2)](n) (X = Cl, Br, and I, A = (CH3)(3)NH+ and (CH3)(2)NH2+). These hybrids are 3D networks built from flexible 1D cationic (Pb4X2)(6+) chains and rigid 2,6-naphthalene dicarboxylic acid ligands. The variation of halogen atoms from Cl to Br/I with higher polarity can switch the holo-directed geometry to the hemi-directed geometry with different distorted degrees. The larger conjugated system of 2,6-ndc leads to strong individual blue adsorptions and emissions. In particular, the Br- and I-analogues with hemi-directed geometries can give rise to additional red emissions, corresponding to the presence of stereochemical activities of Pb centers. Consequently, Br- and I-analogues are white-light emitters containing red emissions stemming from deformable haloplumbate and blue emissions originating from luminescent naphthalene motifs. Interestingly, haloplumbate-based emissions are thermally tunable, and those of naphthalene are generally inactive to thermal stimulus. As a result, tunable emissions from blue/white to yellow can be achieved. The higher quantum yield of Br-analogues can be assigned to their worse haloplumbate connectivity, which can enhance the electron-phonon coupling. In all, the combination of flexible haloplumbate chains with larger pi-conjugated fluorophores is an efficient strategy for the construction of tunable broadband photoemitters.
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| GB/T 7714 | Lin, Xiang-Ling , Chen, Bin , Huang, You-Ren et al. Achievement of intrinsic white light emission by hybridization-deformable haloplumbates with rigid luminescent naphthalene motifs [J]. | INORGANIC CHEMISTRY FRONTIERS , 2020 , 7 (22) : 4477-4487 . |
| MLA | Lin, Xiang-Ling et al. "Achievement of intrinsic white light emission by hybridization-deformable haloplumbates with rigid luminescent naphthalene motifs" . | INORGANIC CHEMISTRY FRONTIERS 7 . 22 (2020) : 4477-4487 . |
| APA | Lin, Xiang-Ling , Chen, Bin , Huang, You-Ren , Song, Kai-Yue , Zhou, Pan-Ke , Zong, Lu-Lu et al. Achievement of intrinsic white light emission by hybridization-deformable haloplumbates with rigid luminescent naphthalene motifs . | INORGANIC CHEMISTRY FRONTIERS , 2020 , 7 (22) , 4477-4487 . |
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