Query：
学者姓名：李奕
Refining：
Year
Type
Indexed by
Source
Complex
Former Name
Co-
Language
Clean All
Abstract ：
Increasing the active sites upon single-atom catalysts is an optional strategy to increase the catalyst efficiency. In this study, the loading of three and four Group VIII and Group IB transition metal (TM) atoms on poly(triazine imide) (PTI) nanosheets was firstly explored. Meanwhile, comprehensive first-principles investigations were carried out to explore their structural stability, electronic properties, and catalytic performances in the context of the hydrogen evolution reaction (HER). Our results indicate that 11 catalysts are suitable candidates for HER applicability among the total 38 catalysts. Notably, the 4TM@H-PTI catalysts have more active sites than 3TM@H-PTI and show more effective electron transfer with the substrate. Consequently, the 4TM@H-PTI catalysts can be regarded as novel and highly prospective candidates for HER applications. The present work provides valuable insights and paves the way for the design of co-catalysts on PTI that are both low-cost and high-performance, potentially creating novel opportunities for progress within the realm of photocatalysis and sustainable energy.
Keyword ：
Crystalline carbon nitride Crystalline carbon nitride Density functional theory calculations Density functional theory calculations Hydrogen evolution reaction Hydrogen evolution reaction Poly(triazine imide) Poly(triazine imide) Transition metal clusters Transition metal clusters
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Kong, Jing , Li, Yi , Zhang, Yongfan et al. Theoretical insight on transition metal cluster-loaded crystalline carbon nitride for hydrogen evolution reactions [J]. | MOLECULAR CATALYSIS , 2025 , 583 . |
| MLA | Kong, Jing et al. "Theoretical insight on transition metal cluster-loaded crystalline carbon nitride for hydrogen evolution reactions" . | MOLECULAR CATALYSIS 583 (2025) . |
| APA | Kong, Jing , Li, Yi , Zhang, Yongfan , Lin, Wei . Theoretical insight on transition metal cluster-loaded crystalline carbon nitride for hydrogen evolution reactions . | MOLECULAR CATALYSIS , 2025 , 583 . |
| Export to | NoteExpress RIS BibTex |
Version ：
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
Cite：
Copy from the list or Export to your reference management。
| 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 , 35 (25) . |
| MLA | Xiao, Zhen et al. "Synergetic Atom-Island and Metal Alloy Triggering Tandem Reaction for CH4 Photooxidation to CH3OH" . | ADVANCED FUNCTIONAL MATERIALS 35 . 25 (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 , 35 (25) . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
In this study, we systematically investigated the performance of eight transition metal atom-loaded triazine-based graphitic carbon nitride (TM@TGCN) for the catalysis of 1,2-dichloroethane (1,2-DCE) dechlorination reaction (DCEDR) by density functional theory calculations. Through the five-step screening method, the suitable catalysts, respectively, applicable to the generation of vinyl chloride (CH2CHCl), ethylene (CH2CH2), and ethane (CH3CH3) were finally determined. The limiting potential of Fe@TGCN for reducing 1,2-DCE to CH3CH3 is lower, at -0.47 V (gauche-C2H4Cl2) and -0.50 V (trans-C2H4Cl2), respectively. The activity mechanism indicates that Fe@TGCN is at the vertex of the volcano plot, confirming that the intensity of its interaction with the reactants is in optimal equilibrium. In addition, we further examined the influence of hydroxyl modification on the selectivity of DCEDR. The results show that hydroxyl modification significantly weakens the adsorption strength of intermediates (such as *CH2CH2Cl) through a steric hindrance effect and electron delocalization, as well as reduces the desorption energy of CH2CH2 and enhances its selectivity. This study provides theoretical guidance for the rational design of DCEDR electrocatalysts and reveals the key role of ligand modification strategies in regulating the reaction pathway.
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Xue, Huanglan , Huang, Yu , Li, Yi et al. Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination [J]. | JOURNAL OF CHEMICAL PHYSICS , 2025 , 163 (8) . |
| MLA | Xue, Huanglan et al. "Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination" . | JOURNAL OF CHEMICAL PHYSICS 163 . 8 (2025) . |
| APA | Xue, Huanglan , Huang, Yu , Li, Yi , Zhang, Yongfan , Lin, Wei . Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination . | JOURNAL OF CHEMICAL PHYSICS , 2025 , 163 (8) . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
Tin (Sn)-based perovskite solar cells (PSCs) stand out as a promising low-toxicity alternative to lead (Pb)-based PSCs. However, their progress is hindered by oxygen-induced degradation and inherent crystal defects, challenging their efficiency and durability. Through density functional theory (DFT) calculations, it is found that oxyacid anions including HCOO-, HSO3-, and H2PO2- can strongly coordinate with the SnI2 precursor to form adducts. These complexes help inhibit Sn2+/Sn4+ oxidation in the precursor solution, slow down the crystallization process, and ultimately improve the crystal quality of CsSnI3. Moreover, these oxyacid anions bind to the iodine vacancies (IV) and alloy within the crystal lattice, thereby preventing oxygen molecules from generating detrimental superoxide ions at these sites. Electron structure analysis and nonadiabatic molecular dynamics (NAMD) simulations show that these anions not only eliminate trap states by disrupting the 5p-5p orbitals interaction of Sn atoms near IV, but also reduce the oscillation of key energy states and weaken nonadiabatic coupling (NAC). These effects collectively contribute to the extended lifetime of charge carriers. Notably, the charge carrier lifetime in the system passivated with H2PO2- is extended by more than 15 times. Consequently, the oxyacid anions are seen to synergistically enhance the performance of Sn-based PSCs.
Keyword ：
anti-oxidation anti-oxidation defect passivation defect passivation density functional theory calculations density functional theory calculations nonadiabatic molecular dynamics nonadiabatic molecular dynamics oxyacid anions oxyacid anions Tin-based perovskites Tin-based perovskites
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Lau, Guanghua , Xu, Hongli , Li, Yi et al. Theoretical Insight into the Oxyacid Anions Boost Tin-Based Perovskite Toward the Oxygen Contamination Avoidance and Charge Carrier Lifetime Extension [J]. | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
| MLA | Lau, Guanghua et al. "Theoretical Insight into the Oxyacid Anions Boost Tin-Based Perovskite Toward the Oxygen Contamination Avoidance and Charge Carrier Lifetime Extension" . | ADVANCED FUNCTIONAL MATERIALS (2025) . |
| APA | Lau, Guanghua , Xu, Hongli , Li, Yi , Ding, Kaining , Zhang, Yongfan , Lin, Wei . Theoretical Insight into the Oxyacid Anions Boost Tin-Based Perovskite Toward the Oxygen Contamination Avoidance and Charge Carrier Lifetime Extension . | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
The development of green memorizers with distinct mechanism is significant. In this work, renewable polyphenol ellagic acid (EA) and environmentally friendly calcium were used to construct a unique 3D interpenetrated bio-metal-organic framework (BioMOF), i.e. {[Ca2(EA)3(4H2O)]2H2O}n. Its high chemical stability stems from the twofold interpenetrated (6,3) bi-layers and versatile strong pi-pi stacking interactions. The memorizer FTO/{[Ca2(EA)3(4H2O)]2H2O}n/Ag exhibits good bipolar resistive switching performance with an ON/OFF ratio of 5.40 x 103 and a tolerant temperature of 300 degrees C. In particular, the local conjugated EA ligand and strong pi-pi stacking interactions in the interpenetrated 3D network are responsible for a carrier trapping/de-trapping process, rendering the excellent binary resistive switching performance. This work demonstrates a new way for the construction of green electrons by adopting renewable natural products as organic linkers. Natural product ellagic acid was used to construct a stable 3D BioMOF with twofold interpenetrated (6,3) bi-layers, which was fabricated as a biomemorizer with an ON/OFF ratio of 5.40 x 103 bearing a high working temperature of 300 degrees C.
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Liu, Ting-Bo , Deng, Jing-Wen , Li, Yi et al. Stable calcium ellagate metal-organic frameworks as high-performance green memorizers bearing high working temperatures [J]. | INORGANIC CHEMISTRY FRONTIERS , 2024 , 11 (10) : 3056-3062 . |
| MLA | Liu, Ting-Bo et al. "Stable calcium ellagate metal-organic frameworks as high-performance green memorizers bearing high working temperatures" . | INORGANIC CHEMISTRY FRONTIERS 11 . 10 (2024) : 3056-3062 . |
| APA | Liu, Ting-Bo , Deng, Jing-Wen , Li, Yi , Fu, Hai-Ying , Shi, Liang-Wen , Lin, Shi-Ying et al. Stable calcium ellagate metal-organic frameworks as high-performance green memorizers bearing high working temperatures . | INORGANIC CHEMISTRY FRONTIERS , 2024 , 11 (10) , 3056-3062 . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
The electrochemical reduction of CO 2 is an efficient channel to facilitate energy conversion, but the rapid design and rational screening of high-performance catalysts remain a great challenge. In this work, we investigated the relationships between the configuration, energy, and electronic properties of SnS 2 loaded with transition metal single atom (TM@SnS 2 ) and analyzed the mechanism of CO 2 activation and reduction by using density functional theory. The "charge transfer bridge"promoted the adsorption of CO 2 on TM@SnS 2 , thus enhancing the binding of HCOOH* to the catalyst for further hydrogenation and reduction to high -value CH 4 . The research revealed that the binding free energy of COOH* on TM@SnS 2 formed a "volcano curve"with the limiting potential of CO 2 reduction to CH 4 , and the TM@SnS 2 (TM = Cr, Ru, Os, and Pt) at the "volcano top"exhibited a high CH 4 activity.
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Kong, Yuehua , Pan, Junhui , Li, Yi et al. Synergistic effect between transition metal single atom and SnS 2 toward deep CO 2 reduction [J]. | ISCIENCE , 2024 , 27 (5) . |
| MLA | Kong, Yuehua et al. "Synergistic effect between transition metal single atom and SnS 2 toward deep CO 2 reduction" . | ISCIENCE 27 . 5 (2024) . |
| APA | Kong, Yuehua , Pan, Junhui , Li, Yi , Zhang, Yongfan , Lin, Wei . Synergistic effect between transition metal single atom and SnS 2 toward deep CO 2 reduction . | ISCIENCE , 2024 , 27 (5) . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
Direct electrochemical nitrate reduction to ammonia (NRA) synthesis is an efficient and environmentally friendly production technology. However, the development of highly selective electrocatalysts is still a challenge due to the nine-proton and eight-electron reduction reaction. High-entropy alloys (HEAs) contain a wide range of elements and have adjustable properties, giving them excellent application potential in multi-step reactions. In this work, we skillfully use the local high temperature and excellent thermal conductivity generated at the reduced graphene oxide (rGO) defect in a microwave process to achieve a rapid quenching process in 10 seconds. This approach overcomes element immiscibility and results in a self-supported, single-phase, non-precious metal and uniform FeCoNiCuSn alloy electrode. The HEAs reach a remarkable NH3 yield of 883.7 +/- 11.2 mu g h-1 cm-2, maximum faradaic efficiency (FE) of 94.5 +/- 1.4%, and highest NH3 selectivity of 90.4 +/- 2.7%. Experimental and theoretical calculations reveal that the presence of multiple adjacent elements in HEAs triggers a synergistic catalytic effect, while the excellent mass and charge transfer properties of rGO jointly encourage the performance of the electrochemical NRA. In particular, NO3- favors vertical adsorption at Fe-Fe sites, and the desorption of NH3 is identified as the rate-determining step (RDS) with an extremely small Delta G value of 0.7 eV.
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Ling, Yun , Feng, Qingyun , Zheng, Xuan et al. Microwave-assisted fabrication of a self-supported graphene-based high-entropy alloy electrode for efficient and stable electrocatalytic nitrate reduction to ammonia [J]. | INORGANIC CHEMISTRY FRONTIERS , 2024 , 12 (2) : 682-691 . |
| MLA | Ling, Yun et al. "Microwave-assisted fabrication of a self-supported graphene-based high-entropy alloy electrode for efficient and stable electrocatalytic nitrate reduction to ammonia" . | INORGANIC CHEMISTRY FRONTIERS 12 . 2 (2024) : 682-691 . |
| APA | Ling, Yun , Feng, Qingyun , Zheng, Xuan , Su, Hui , Zhang, Yuanyuan , Zou, Zehua et al. Microwave-assisted fabrication of a self-supported graphene-based high-entropy alloy electrode for efficient and stable electrocatalytic nitrate reduction to ammonia . | INORGANIC CHEMISTRY FRONTIERS , 2024 , 12 (2) , 682-691 . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
"双液系气-液相图的绘制"是重要的物理化学基础实验,然而其传统教学中所用的单温沸点仪在相图测绘中存在分馏效应、气相温度无法直接测量、相平衡过程无法监测等问题,导致所绘制气-液T-x相图失真.针对上述问题,提出了温度补偿校正方法,研制了带有温度补偿功能的双温沸点仪,并将其应用于"双液系气-液相图的绘制"实验教学实践.实践结果表明,应用新型双温沸点仪能有效监测气-液两相平衡建立过程,并消除了分馏效应,所绘相图准确.该双温沸点仪的设计和应用,有利于提升学生对气-液相图实验原理的理解,启发学生勤于思考,利用所学知识解决复杂问题的能力.
Keyword ：
双温沸点仪 双温沸点仪 温度补偿 温度补偿 物理化学实验 物理化学实验
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | 祝淑颖 , 郑欧 , 吴舒婷 et al. 新型双温沸点仪研制及其在物理化学实验教学中应用 [J]. | 实验室研究与探索 , 2024 , 43 (12) : 123-126 . |
| MLA | 祝淑颖 et al. "新型双温沸点仪研制及其在物理化学实验教学中应用" . | 实验室研究与探索 43 . 12 (2024) : 123-126 . |
| APA | 祝淑颖 , 郑欧 , 吴舒婷 , 孙燕琼 , 李奕 , 林子俺 . 新型双温沸点仪研制及其在物理化学实验教学中应用 . | 实验室研究与探索 , 2024 , 43 (12) , 123-126 . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
In the synthesis of highly crystalline carbon nitride, alkali metal halides are used as high-temperature solvents and structural guiding agents, but the effect of alkali metal ions on the catalytic activity of materials is still unclear. In addition, the shape and size of the cocatalyst also significantly affect the catalytic activity of the material. Therefore, we have carried out the density functional theory calculations to reveal the differences in the structure, electronic, and optical properties, as well as the photocatalytic hydrogen evolution performance of one kind of crystalline carbon nitride called potassium poly(heptazine imide) (K-PHI) and its proton-exchanged counterpart (H-PHI) loaded with different sizes of platinum cocatalysts. The results show that potassium ions have the effect of aggregation electrons in K-PHI, and potassium ions have short-range induced dipole effect on nearby Pt atoms, resulting in slightly better photocatalytic hydrogen evolution activity at these reaction sites. Additionally, Pt cocatalyst with larger load size has better photocatalytic hydrogen evolution activity than small size. This work provides a theoretical basis for the rational design of high-performance metal cocatalysts and exploration of the functionality of alkali metal ions in carbon nitrides.
Keyword ：
Density functional theory calculations Density functional theory calculations Hydrogen evolution reaction Hydrogen evolution reaction Poly(heptazine imide) Poly(heptazine imide) Potassium ions Potassium ions Pt cocatalyst Pt cocatalyst
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Chen, Xiaoxiao , Cai, Xu , Li, Yi et al. Effects of potassium ions and platinum cocatalysts on the photocatalytic performance of Poly(Heptazine Imides) [J]. | APPLIED SURFACE SCIENCE , 2023 , 639 . |
| MLA | Chen, Xiaoxiao et al. "Effects of potassium ions and platinum cocatalysts on the photocatalytic performance of Poly(Heptazine Imides)" . | APPLIED SURFACE SCIENCE 639 (2023) . |
| APA | Chen, Xiaoxiao , Cai, Xu , Li, Yi , Zhang, Yongfan , Lin, Wei . Effects of potassium ions and platinum cocatalysts on the photocatalytic performance of Poly(Heptazine Imides) . | APPLIED SURFACE SCIENCE , 2023 , 639 . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
Single-atom catalysts (SACs) are emerging as promising catalysts in the field of the electrocatalytic CO2 reduction reaction (CO2RR). Herein, a series of 3d to 5d transition metal atoms supported on triazinebased graphite carbon nitride (TM@TGCN) as a CO2 reduction catalyst are studied via density functional theory computations. Eventually, four TM@TGCN catalysts (TM = Ni, Rh, Os, and Ir) are selected using a five-step screening method, in which Rh@TGCN and Ni@TGCN show a low limiting potential of -0.48 and -0.58 V, respectively, for reducing CO2 to CH4. The activity mechanism shows that the catalysts with a negative d-band center and optimal positive charge can improve the CO2RR performance. Our study provides theoretical guidance for the rational design of highly active and selective catalysts.
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Ji, Shuang , Li, Yi , Zhang, Yongfan et al. Computational screening of high activity and selectivity of CO2 reduction via transition metal single-atom catalysts on triazine-based graphite carbon nitride [J]. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2023 , 25 (35) : 24022-24030 . |
| MLA | Ji, Shuang et al. "Computational screening of high activity and selectivity of CO2 reduction via transition metal single-atom catalysts on triazine-based graphite carbon nitride" . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 . 35 (2023) : 24022-24030 . |
| APA | Ji, Shuang , Li, Yi , Zhang, Yongfan , Lin, Wei . Computational screening of high activity and selectivity of CO2 reduction via transition metal single-atom catalysts on triazine-based graphite carbon nitride . | PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2023 , 25 (35) , 24022-24030 . |
| Export to | NoteExpress RIS BibTex |
Version ：
Export
| Results： |
Selected to |
| Format： |
