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学者姓名：李毅
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Abstract ：
CH3OH is the most desired product of photocatalytic CH4 conversion. The prominent metal-decorated photocatalyst is challenging in both high yield and selectivity for CH3OH products due to over-oxidation by center dot OH mechanism. Here, interstitial Zn is fabricated into ZniO to induce the formation of Zn atom island for rapid single electron reduction of O2 into center dot OOH instead of center dot OH for the selective combination with methyl into CH3OOH. AuPd alloy is simultaneously decorated on ZniO surface for tuning CH3OOH adsorption and reduction into CH3OH. The synergy of Zn atom island and AuPd alloy achieve a tandem reaction pathway (CH4 -> CH3OOH -> CH3OH) for an unprecedented CH3OH yield of 2444 mmol gAuPd-1 h-1 (or 8800 mu mol gcat-1 h-1) with 98.3% selectivity, which bypasses the center dot OH mechanism for tuning the high selectivity of CH3OH. An apparent quantum efficiency of 18.53% at 370 nm for CH4 conversion are super to the reported photocatalytic systems. Thus, this work provides the new strategy of the synergetic atom island and metal alloy photocatalysts through a tandem reaction pathway to mediate the photocatalytic selective oxidation of CH4 into the desired CH3OH.
Keyword ：
atom island atom island AuPd alloy AuPd alloy methanol selectivity methanol selectivity photocatalysis photocatalysis tandem reaction tandem reaction
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| GB/T 7714 | Xiao, Zhen , Shen, Jinni , Jiang, Jianing et al. Synergetic Atom-Island and Metal Alloy Triggering Tandem Reaction for CH4 Photooxidation to CH3OH [J]. | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
| MLA | Xiao, Zhen et al. "Synergetic Atom-Island and Metal Alloy Triggering Tandem Reaction for CH4 Photooxidation to CH3OH" . | ADVANCED FUNCTIONAL MATERIALS (2025) . |
| APA | Xiao, Zhen , Shen, Jinni , Jiang, Jianing , Zhang, Jiangjie , Liang, Shuqi , Han, Shitong et al. Synergetic Atom-Island and Metal Alloy Triggering Tandem Reaction for CH4 Photooxidation to CH3OH . | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
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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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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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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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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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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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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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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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Due to the difficulty of developing noble materials for large-scale applications, transition metal oxide materials have become popular alternatives for the hydrogen evolution reaction. However, compared to commercial Pt/C, poor conductivity and hydrogen evolution activity are common for transition metal oxides, including WO3(-x)based semiconductors, so it is therefore necessary to ameliorate the electrode self-properties to be suitable for H2 production. Here, different ratios of S(2- )and Ni2+ salts are introduced into hexagonal WO3 and Ni(0.4)WO3(-x)S(x) is prepared successfully after oxygen vacancies and W-O-S and Ni-W-O bonds are formed on the surface of the Ni(0.4)WO3(-x)S(x) nanorods. The X-ray photoelectron, Raman and electrochemical impedance spectroscopy results show that the incorporation of Ni and S atoms can increase the number of oxygen vacancies and the conductivity for hydrogen evolution, simultaneously demonstrating that the W-O-S and Ni-W-O bonds are the main active sites of the Ni(0.4)WO3(-x)S(x )nanorods. Density functional theory calculations further indicate that the & UDelta;GH* of NiWO3-xSx is closer to 20 % commercial Pt/C. The Tafel slope reduces to 87.3 mV/dec when approaching the Volmer-Heyrovsky kinetic mechanism reaction. Finally, the onset potential is 53 mV. The overpotential is 173 mV at 10 mA/cm2, which is 68 % lower compared to hexagonal WO3.
Keyword ：
Doping and loading Doping and loading Electrocatalysis Electrocatalysis Hydrogen Hydrogen In -situ Raman In -situ Raman Tungsten oxides Tungsten oxides
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| GB/T 7714 | Jiang, Haishun , Chen, Wenjie , Wang, Xu et al. Tailoring the oxygen vacancies and electronic structures of the hex-WO3 (100) crystal plane with heteroatoms for enhanced hydrogen evolution performance [J]. | APPLIED SURFACE SCIENCE , 2023 , 615 . |
| MLA | Jiang, Haishun et al. "Tailoring the oxygen vacancies and electronic structures of the hex-WO3 (100) crystal plane with heteroatoms for enhanced hydrogen evolution performance" . | APPLIED SURFACE SCIENCE 615 (2023) . |
| APA | Jiang, Haishun , Chen, Wenjie , Wang, Xu , Ma, Hong-lin , Li, Yi , Tang, Jing . Tailoring the oxygen vacancies and electronic structures of the hex-WO3 (100) crystal plane with heteroatoms for enhanced hydrogen evolution performance . | APPLIED SURFACE SCIENCE , 2023 , 615 . |
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