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学者姓名：李毅
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Abstract ：
Stacking order critically influences the optoelectronic properties of 2D van der Waals materials. Here, first-principles calculations were performed to study the geometries, band structures, and second-harmonic generation (SHG) of hexagonal boron nitride (h-BN) bilayers constructed by the relative shifts and rotations between h-BN layers. Our results indicate that the stability, interlayer coupling, and band structures of h-BN bilayers are sensitive to the stacking orders. For interlayer sliding, the direction and size of lateral displacement obviously affect the band gap and components at the band edge. By contrast, the band structure of twisted h-BN bilayers is highly angle-dependent, and when the sum of twist angles in two moire superlattices is 60 degrees, they have similar band structures due to identical band folding. As for the second-order susceptibility, interlayer sliding tends to enhance the SHG intensity compared to that of the original AA stacking. When the incident angle of the pump light deviates from the normal direction of the h-BN bilayer, the change in lattice symmetry induced by interlayer sliding results in distinct variations in SHG patterns, thereby facilitating identification of the corresponding structures through polarization-resolved SHG spectroscopy. For twisted configurations, as the rotation angle increases from 0 to 60 degrees, the evolution of SHG intensity departs significantly from the coherent superposition model due to the strong exciton effects in h-BN bilayers. Although the interlayer rotation preserves the SHG polarization image, the experimental measurement of relative SHG intensity enables the determination of the rotation angle, which allows for distinguishing structures of twisted h-BN bilayers.
Keyword ：
band structure band structure first-principlescalculation first-principlescalculation hexagonal boron nitride (h-BN) hexagonal boron nitride (h-BN) second-harmonic generation second-harmonic generation stacking order stacking order
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| GB/T 7714 | Ma, Honglin , Yang, Chen , Ni, Bilian et al. Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride [J]. | ACS NANO , 2025 , 19 (17) : 16569-16583 . |
| MLA | Ma, Honglin et al. "Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride" . | ACS NANO 19 . 17 (2025) : 16569-16583 . |
| APA | Ma, Honglin , Yang, Chen , Ni, Bilian , Li, Yi , Huang, Shuping , Lin, Wei et al. Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride . | ACS NANO , 2025 , 19 (17) , 16569-16583 . |
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The electrochemical reduction of nitrate (NO3-) to ammonia (NH3) (NO3RR) represents an environmentally sustainable strategy for NH3 production while concurrently addressing water pollution challenges. Nevertheless, the intrinsic complexity of this multi-step reaction severely constrains both the selectivity and efficiency of NO3RR. Copper-based electrocatalysts have been extensively investigated for NO3RR but often suffer from nitrite (NO2-) accumulation, which stems from insufficient NO3-adsorption strength. This limitation often leads to rapid catalyst deactivation, hindered hydrogenation pathways, and reduced overall efficiency. Herein, we report a one-step green chemical reduction method to synthesize PtCuSnCo quarternary alloy nanoparticles with homogeneously distributed elements. Under practical NO3-concentrations, the optimized catalyst exhibited an impressive Faradaic efficiency approaching 100% and an outstanding selectivity of 95.6 +/- 2.9%. Mechanistic insights uncovered that SnCo sites robustly facilitated NO3-adsorption, complemented by the proficiency of PtCu sites in NO3-reduction. The synergistic spatial neighborhood effect between SnCo and PtCu sites efficiently stabilizes NO3-deoxygenation and suppresses NO2-accumulation. This tandem architecture achieves a finely tuned balance between adsorption strength and deoxygenation kinetics, enabling highly selective and efficient NO3RR. Our findings emphasize the indispensable role of engineered multi-metallic catalysts in overcoming persistent challenges of NO3RR, paving the way for advanced NH3 synthesis and environmental remediation. (c) 2025, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
Keyword ：
Ammonia synthesis Ammonia synthesis Deoxidation Deoxidation In situ Raman spectroscopy In situ Raman spectroscopy Neighboring effect Neighboring effect Quaternary alloy Quaternary alloy
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| GB/T 7714 | Ling, Yun , Su, Hui , Zhou, Ru-Yu et al. Neighboring effect in PtCuSnCo alloy catalysts for precisely regulating nitrate adsorption and deoxidation to achieve 100% faradaic efficiency in ammonia synthesis [J]. | CHINESE JOURNAL OF CATALYSIS , 2025 , 73 : 347-357 . |
| MLA | Ling, Yun et al. "Neighboring effect in PtCuSnCo alloy catalysts for precisely regulating nitrate adsorption and deoxidation to achieve 100% faradaic efficiency in ammonia synthesis" . | CHINESE JOURNAL OF CATALYSIS 73 (2025) : 347-357 . |
| APA | Ling, Yun , Su, Hui , Zhou, Ru-Yu , Feng, Qingyun , Zheng, Xuan , Tang, Jing et al. Neighboring effect in PtCuSnCo alloy catalysts for precisely regulating nitrate adsorption and deoxidation to achieve 100% faradaic efficiency in ammonia synthesis . | CHINESE JOURNAL OF CATALYSIS , 2025 , 73 , 347-357 . |
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As typical representatives of group III chalcogenides, InSe, alpha -In2Se3, and beta ' -In2Se3 have drawn considerable interest in the domain of photoelectrochemistry. However, the microscopic mechanisms of carrier dynamics in these systems remain largely unexplored. In this work, we first reveal that hot electrons in the three systems have different cooling rate stages and long-lived hot electrons, through the utilization of density functional theory calculations and nonadiabatic molecular dynamics simulations. Furthermore, the ferroelectric polarization of alpha -In2Se3 weakens the nonadiabatic coupling of the nonradioactive recombination, successfully competing with the narrow bandgap and slow dephasing process, and achieving both high optical absorption efficiency and long carrier lifetime. In addition, we demonstrate that the ferroelectric polarization of alpha -In2Se3 not only enables the formation of the double type-II band alignment in the InSe/alpha -In2Se3/InSe heterostructure, with the top and bottom InSe sublayers acting as acceptors and donors, respectively, but also eliminates the hindrance of the built-in electric field at the interface, facilitating an ultrafast interlayer carrier transfer in the heterojunction. This work establishes an atomic mechanism of carrier dynamics in InSe, alpha -In2Se3, and beta ' -In2Se3 and the regulatory role of the ferroelectric polarization on the charge carrier dynamics, providing a guideline for the design of photoelectronic materials.
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| GB/T 7714 | Lau, Guanghua , Li, Yi , Zhang, Yongfan et al. Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure [J]. | JOURNAL OF CHEMICAL PHYSICS , 2024 , 160 (12) . |
| MLA | Lau, Guanghua et al. "Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure" . | JOURNAL OF CHEMICAL PHYSICS 160 . 12 (2024) . |
| APA | Lau, Guanghua , Li, Yi , Zhang, Yongfan , Lin, Wei . Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure . | JOURNAL OF CHEMICAL PHYSICS , 2024 , 160 (12) . |
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Development of earth-abundant, low-cost and easily synthesizable catalysts for the semi-hydrogenation of acetylene is urgently needed. Here, we have systematically investigated the structure, electronic properties, hydrogen dissociation, and acetylene semi-hydrogenation activity and selectivity of poly(heptazine imide) (PHI) loaded with different sizes of Cun (n = 1,2,4,13) clusters (Cun/PHI) by density functional theory calculations. The results show that Cu4/PHI with tetrahedral configuration has a better hydrogenation activity in the acetylene semi-hydrogenation reaction with H adsorbed in the vicinity of acetylene and subsequent intermediates in a nonbridge position, resulting in a smaller hydrogenation energy barrier. In addition, the top Cu atom transfers a large number of electrons to the bottom Cu atoms and PHI, and only a small number of electrons transfer to ethylene, resulting in weak adsorption of ethylene and easy desorption, which makes it good selectivity and therefore it can be used as a candidate catalyst for the semi-hydrogenation of acetylene. This study provides insights into the design of catalysts with suitable size clusters loaded on carbon nitride materials for efficient acetylene semihydrogenation reactions.
Keyword ：
Acetylene semi-hydrogenation Acetylene semi-hydrogenation Activity Activity Cu n clusters Cu n clusters Density functional theory calculations Density functional theory calculations Poly(heptazine imide) Poly(heptazine imide) Selectivity Selectivity
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| GB/T 7714 | Chen, Xiaoxiao , Li, Yi , Yuan, Yaofeng et al. What size of Cun clusters loaded on poly(heptazine imide) have better catalytic performance for acetylene semi-hydrogenation? [J]. | MOLECULAR CATALYSIS , 2024 , 569 . |
| MLA | Chen, Xiaoxiao et al. "What size of Cun clusters loaded on poly(heptazine imide) have better catalytic performance for acetylene semi-hydrogenation?" . | MOLECULAR CATALYSIS 569 (2024) . |
| APA | Chen, Xiaoxiao , Li, Yi , Yuan, Yaofeng , Lin, Wei . What size of Cun clusters loaded on poly(heptazine imide) have better catalytic performance for acetylene semi-hydrogenation? . | MOLECULAR CATALYSIS , 2024 , 569 . |
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Cadmium sulfide (CdS) exhibits remarkable light absorption capabilities and is widely employed in photocatalytic reduction of CO2. Nevertheless, the crystal facet effects on the micro-scale mechanisms governing CO2 conversion on CdS remain elusive. This study theoretically investigates the electronic properties of hexagonal-phase (101), (001), and cubic-phase (111) CdS surfaces modified with diethylenetriamine (DETA). From a microscopic viewpoint, it elucidates the unique bonding characteristics of CO2 on different exposed facets of DETA/CdS and the formation mechanisms leading to products such as CO, HCOOH, CH2O, CH3OH, and CH4. Our findings reveal that the DETA/CdS(101) surface is the most stable, effectively adsorbing hydrogen and CO2 at varied Cd sites with a high selectivity towards CO production, thereby showing promise for syngas generation, albeit with potential yields of formic acid and methane. Conversely, DETA/CdS(001) and (111) primarily facilitate the reduction of CO2 to CH4. These discoveries offer theoretical insights into photochemical experiments involving CO2 reduction on CdS, shedding light on the influence of crystal facets on reaction pathways.
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| GB/T 7714 | Guo, Meiyan , Yang, Wanxiang , Li, Yi et al. Mechanistic study of DETA-modified CdS for carbon dioxide reduction [J]. | CATALYSIS SCIENCE & TECHNOLOGY , 2024 , 14 (24) : 7172-7181 . |
| MLA | Guo, Meiyan et al. "Mechanistic study of DETA-modified CdS for carbon dioxide reduction" . | CATALYSIS SCIENCE & TECHNOLOGY 14 . 24 (2024) : 7172-7181 . |
| APA | Guo, Meiyan , Yang, Wanxiang , Li, Yi , Zhang, Yongfan , Lin, Wei . Mechanistic study of DETA-modified CdS for carbon dioxide reduction . | CATALYSIS SCIENCE & TECHNOLOGY , 2024 , 14 (24) , 7172-7181 . |
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We report herein a modular approach to synthesizing diverse functionalized 7/8/9-membered poly-N-containing heterocycles via oxidative radical N-2-retention cyclizations of allylic aryl diazonium salts using CF3SO2Na as a CF3 radical source. A range of trifluoromethylated benzotriazepines, benzotriazocines, and benzotriazonines were obtained in moderate to good yields. This transition-metal-free protocol demonstrates atom economy, safe conditions, broad functional group tolerance, and availability of readily accessible reagents.
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| GB/T 7714 | Ke, Sen , Jia, Yagang , Tong, Ye et al. Radical N2-Retention Cyclizations of Aryl Diazoniums: Access to 7/8/9-Membered Heterocycles [J]. | ORGANIC LETTERS , 2024 , 26 (17) : 3622-3627 . |
| MLA | Ke, Sen et al. "Radical N2-Retention Cyclizations of Aryl Diazoniums: Access to 7/8/9-Membered Heterocycles" . | ORGANIC LETTERS 26 . 17 (2024) : 3622-3627 . |
| APA | Ke, Sen , Jia, Yagang , Tong, Ye , Luo, Wencheng , Wu, Shufeng , Jiang, Xiangwen et al. Radical N2-Retention Cyclizations of Aryl Diazoniums: Access to 7/8/9-Membered Heterocycles . | ORGANIC LETTERS , 2024 , 26 (17) , 3622-3627 . |
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Photocatalytic methane conversion into liquid oxygenates using O-2 oxidants provides a promising approach for high-value chemicals. The generation of reactive oxygen species and their reaction pathway are key to determine the oxygenate selectivity. Here, an interstitial Zn-i defect ZnO (ZnO(Zn-i)) is developed through thermal decomposition of the ZnO2 precursor. Zn-i favors the O-2 adsorption at a terminal adsorption configuration and induces effectively the conversion O-2 into the desired center dot OOH instead of center dot OH for improving the yield and selectivity of oxygenates. For comparison, O-2 adsorbed in a lateral configuration tends to be converted into excessive center dot OH on the typical Au/ZnO. As a result, ZnO(Zn-i) shows the liquid oxygenates yield of 6080 mu mol g(-1) with 98.6% selectivity, which leads to 10 times lower than Au/ZnO for CO2 release of overoxidation. This work provides a pathway for O-2 adsorption and activation to regulate the photocatalytic CH4 oxidation conversion into liquid oxygenates.
Keyword ：
defects defects interstitial zinc interstitial zinc methane conversion methane conversion oxygen activation oxygen activation selectivity selectivity
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| GB/T 7714 | Xiao, Zhen , Wan, Zhenyu , Zhang, Jiangjie et al. Interstitial Zinc Defects Enriched ZnO Tuning O2 Adsorption and Conversion Pathway for Superior Photocatalytic CH4 Oxygenation [J]. | ACS CATALYSIS , 2024 . |
| MLA | Xiao, Zhen et al. "Interstitial Zinc Defects Enriched ZnO Tuning O2 Adsorption and Conversion Pathway for Superior Photocatalytic CH4 Oxygenation" . | ACS CATALYSIS (2024) . |
| APA | Xiao, Zhen , Wan, Zhenyu , Zhang, Jiangjie , Jiang, Jianing , Li, Dongmiao , Shen, Jinni et al. Interstitial Zinc Defects Enriched ZnO Tuning O2 Adsorption and Conversion Pathway for Superior Photocatalytic CH4 Oxygenation . | ACS CATALYSIS , 2024 . |
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Electrocatalytic semi-hydrogenation of acetylene to ethylene has recently attracted attention as a process for removing acetylene from ethylene-rich gas streams due to its mild conditions and energy-saving advantages. However, developing catalysts with low cost and high selectivity for acetylene semi-hydrogenation remains a huge challenge. Here, we investigated the effect of hydroxyl group modification on the acetylene semi- hydrogenation selectivity of poly(heptazine imide) (PHI) supported metal single atom catalyst under alkaline conditions by density functional theory calculations. The results show that hydroxyl group as ligand not only increases the steric resistance of acetylene adsorption, but also acts as electron-withdrawing group to delocalize the electrons of metal atoms, weaken the interaction with acetylene and subsequent intermediates, and make the adsorption moderate, which is beneficial to the desorption of ethylene and avoid over-hydrogenation. The NiOH/PHI and Fe-2OH/PHI are capable of achieving the selective hydrogenation of acetylene to ethylene and have good thermodynamic stability, which can be used as ideal catalysts for the electrocatalytic semi- hydrogenation of acetylene to selectively generate ethylene. This study provides theoretical guidance for the rational design of electrocatalysts for the selective semi-hydrogenation of acetylene.
Keyword ：
Acetylene semi-hydrogenation Acetylene semi-hydrogenation Density functional theory calculations Density functional theory calculations Hydroxyl group Hydroxyl group Metal single atom Metal single atom Poly(heptazine imide) Poly(heptazine imide)
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| GB/T 7714 | Chen, Xiaoxiao , Li, Yi , Yuan, Yaofeng et al. Hydroxyl group modification improves the selectivity of metal single atom on poly(heptazine imide) for electrocatalytic acetylene semi-hydrogenation [J]. | APPLIED SURFACE SCIENCE , 2024 , 678 . |
| MLA | Chen, Xiaoxiao et al. "Hydroxyl group modification improves the selectivity of metal single atom on poly(heptazine imide) for electrocatalytic acetylene semi-hydrogenation" . | APPLIED SURFACE SCIENCE 678 (2024) . |
| APA | Chen, Xiaoxiao , Li, Yi , Yuan, Yaofeng , Lin, Wei . Hydroxyl group modification improves the selectivity of metal single atom on poly(heptazine imide) for electrocatalytic acetylene semi-hydrogenation . | APPLIED SURFACE SCIENCE , 2024 , 678 . |
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Creating useful chemicals or fuels from CO 2 is one of the most promising ways to reach carbon neutral. In this work, through the formation of Lewis acid sites, a string of boron-atom-coordinated Ru single -atom catalysts (SACs), namely RuB x N 4-x @TiN (x=0 - 4), were constructed, and their CO 2 reduction reaction (CO 2 RR) was systematically studied. The results show that o -RuB 2 N 2 @TiN, p -RuB 2 N 2 @TiN, and RuB 3 N 1 @TiN are able to efficiently inhibit the competitive hydrogen evolution reaction (HER) and activate CO 2 , with a potentialdetermining step lower than 0.7 eV and high selectivity for CH 4 generation. This work shows that the synergistic effect of B and Ru atoms are able to effectively improve the catalytic activity, which is expected to offer a possible tactic for the sensible creation of effective CO 2 RR catalysts.
Keyword ：
CO2 reduction CO2 reduction Coordination-tuned Coordination-tuned Density functional theory Density functional theory Lewis acid sites Lewis acid sites TiN TiN
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| GB/T 7714 | Pan, Junhui , Kong, Yuehua , Li, Yi et al. Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO 2 to CH 4 on RuB x N 4-x @TiN (x=0-4) [J]. | JOURNAL OF CO2 UTILIZATION , 2024 , 84 . |
| MLA | Pan, Junhui et al. "Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO 2 to CH 4 on RuB x N 4-x @TiN (x=0-4)" . | JOURNAL OF CO2 UTILIZATION 84 (2024) . |
| APA | Pan, Junhui , Kong, Yuehua , Li, Yi , Zhang, Yongfan , Lin, Wei . Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO 2 to CH 4 on RuB x N 4-x @TiN (x=0-4) . | JOURNAL OF CO2 UTILIZATION , 2024 , 84 . |
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Photocatalytic CO2 conversion to industrial fuels is considered an effective measure to solve energy and environmental problems. Presently, Catalysts for CO2 reduction reaction (CO2RR) are mostly confined to metal-based materials, but non-metal materials are less explored. We decorate the highly crystalline carbon nitride, i.e., poly (triazine) imides (PTI), with non-metallic boron (B) to obtain two B/PTI catalysts: Bi/PTI with B being deposited into the six-fold cavity of the PTI, and Bs/PTI with B substituting for C in PTI. For CO2RR, Bi/PTI follows a quasi Mars-van Krevelen process, but the high exposure of Bi results in an overly strong interaction with intermediates, inhibiting the reactivity. In contrast, Bs/PTI enhances the binding with intermediates by introducing Lewis acidbase pairs (B-N), which reduce the ring conjugation effect and induce the enrichment of electrons at the pyridine N. Hence, CO2 reduction with the adsorbed H* (Ha) hydrogenation mechanism in Bs/PTI has a significant reactivity.
Keyword ：
"Acceptance-donation" process "Acceptance-donation" process CO 2 reduction CO 2 reduction DFT DFT Lewis acid-base pairs Lewis acid-base pairs Quasi-MvK Quasi-MvK
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| GB/T 7714 | Kong, Yuehua , Pan, Junhui , Li, Yi et al. Effect of hydrogen sources toward the CO2 photoreduction on boron decorated crystalline carbon nitride [J]. | APPLIED SURFACE SCIENCE , 2024 , 669 . |
| MLA | Kong, Yuehua et al. "Effect of hydrogen sources toward the CO2 photoreduction on boron decorated crystalline carbon nitride" . | APPLIED SURFACE SCIENCE 669 (2024) . |
| APA | Kong, Yuehua , Pan, Junhui , Li, Yi , Zhang, Yongfan , Lin, Wei . Effect of hydrogen sources toward the CO2 photoreduction on boron decorated crystalline carbon nitride . | APPLIED SURFACE SCIENCE , 2024 , 669 . |
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