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学者姓名：陈文凯
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Abstract ：
One way to efficiently store, transport, and utilize hydrogen is to convert it into liquid ammonia (NH3). Exploring low-cost and high-efficiency electrocatalysts for liquid ammonia oxidation reaction (AOR) is critical in devel-oping hydrogen production fuel cells. Here, we have investigated the catalytic electro-oxidation of liquid ammonia on surfaces of transition metal dimer anchored in g-CN (TM2@g-CN) monolayer to derive insights into the reaction mechanism and evaluate the catalystic activity. Our results show that the mechanism proposed by Gerischer and Mauerer is kinetically preferred. Furthermore, Fe2, Co2, Ru2, Rh2, and Ir2 anchored in g-CN monolayer exhibit high AOR catalytic activity. In particular, Rh and Ir atoms exhibit excellent performance for hydrogen evolution reaction (HER), indicating that they can be used as the efficient bifunctional catalysts to-wards ammonia splitting for production H2. Remarkably, by regulating TM atoms with different d-electron numbers, the d-band center (epsilon d) of TM atoms on TM2@g-CN can be turned and utilized to predict AOR per-formance, which provides a theoretical guideline for the design of advanced AOR electrocatalysts.
Keyword ：
Ammonia decomposition Ammonia decomposition DFT DFT Electrocatalysis Electrocatalysis g-CN g-CN Transition metals Transition metals
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| GB/T 7714 | Zhong, Jing-Jing , Huang, Shi-Ping , Gu, Jia-Fang et al. Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition [J]. | APPLIED SURFACE SCIENCE , 2023 , 609 . |
| MLA | Zhong, Jing-Jing et al. "Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition" . | APPLIED SURFACE SCIENCE 609 (2023) . |
| APA | Zhong, Jing-Jing , Huang, Shi-Ping , Gu, Jia-Fang , Li, Yi , Ding, Kai-Ning , Zhang, Yong-Fan et al. Theoretical study of transition metal atom pairs anchored in g-CN monolayers for ammonia decomposition . | APPLIED SURFACE SCIENCE , 2023 , 609 . |
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Au and Zr are uniformly loaded on the surface of TS-1 by coprecipitation method to obtain atomically dispersed Au-Zr binary clusters. The interaction between Au clusters, Zr and TS-1 is analyzed by Independent Gradient Model based on Hirshfeld partition (IGMH), adsorption energy of Au cluster, Mayer bond order. It is found that the existence of Zr is conducive to the stability of nano Au on TS-1 surface. The catalyst is applied to the gas phase epoxidation of C3H6 to obtain 14.06 % initial conversion, 93.93 % initial selectivity and 479.52 gPO center dot kg(cat)(-1)center dot h(-1) initial productivity. It shows good stability in the continuous test for more than 50 h. Density functional theory (DFT) is used to calculate the possible catalytic reaction mechanism on the surface of atomically dispersed Au clusters. The whole process from C3H6 epoxidation reaction to catalyst regeneration is completely described. In the analysis of H2O desorption, the concept of "relay desorption" is proposed. Combined with charge and surface electrostatic potential analysis, the different attack directions of C3H6 on the catalyst surface are dis-cussed in detail. This will provide guidance and help for the synthesis and catalytic application of nano Au catalysts.
Keyword ：
Coprecipitation method Coprecipitation method DFT DFT Interaction of Au Zr and TS-1 Interaction of Au Zr and TS-1 Propylene epoxidation Propylene epoxidation Sub-nano Au-Zr clusters Sub-nano Au-Zr clusters
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| GB/T 7714 | Peng, Jiahui , Li, Bin , Chen, Wenkai et al. Atomically dispersed nano Au clusters stabilized by Zr on the TS-1 surface: Significant enhancement of catalytic oxidation ability using H-2 and O-2 [J]. | APPLIED SURFACE SCIENCE , 2023 , 619 . |
| MLA | Peng, Jiahui et al. "Atomically dispersed nano Au clusters stabilized by Zr on the TS-1 surface: Significant enhancement of catalytic oxidation ability using H-2 and O-2" . | APPLIED SURFACE SCIENCE 619 (2023) . |
| APA | Peng, Jiahui , Li, Bin , Chen, Wenkai , Hu, Hui , Huang, Qingming , Chen, Xiaohui . Atomically dispersed nano Au clusters stabilized by Zr on the TS-1 surface: Significant enhancement of catalytic oxidation ability using H-2 and O-2 . | APPLIED SURFACE SCIENCE , 2023 , 619 . |
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Na3V2(PO4)(2)F-3 (NVPF) is a suitable cathode for sodium-ion batteries owing to its stable structure. However, the large radius of Na+ restricts diffusion kinetics during charging and discharging. Thus, in this study, a phosphomolybdic acid (PMA)-assisted hydrothermal method is proposed. In the hydrothermal process, the NVPF morphologies vary from bulk to cuboid with varying PMA contents. The optimal channel for accelerated Na+ transmission is obtained by cuboid NVPF. With nitrogen-doping of carbon, the conductivity of NVPF is further enhanced. Combined with crystal growth engineering and surface modification, the optimal nitrogen-doped carbon-covered NVPF cuboid (c-NVPF@NC) exhibits a high initial discharge capacity of 121 mAh g(-1) at 0.2 C. Coupled with a commercial hard carbon (CHC) anode, the c-NVPF@NC||CHC full battery delivers 118 mAh g(-1) at 0.2 C, thereby achieving a high energy density of 450 Wh kg(-1). Therefore, this work provides a novel strategy for boosting electrochemical performance by crystal growth engineering and surface modification.
Keyword ：
crystal growth engineering crystal growth engineering diffusion kineties diffusion kineties energy storage energy storage Na3V2(PO4)(2)F-3 Na3V2(PO4)(2)F-3 phosphomolybdic acid phosphomolybdic acid
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| GB/T 7714 | Liang, Kang , Zhao, Hongshun , Li, Jianbin et al. Engineering Crystal Growth and Surface Modification of Na3V2(PO4)(2)F-3 Cathode for High-Energy-Density Sodium-Ion Batteries [J]. | SMALL , 2023 , 19 (19) . |
| MLA | Liang, Kang et al. "Engineering Crystal Growth and Surface Modification of Na3V2(PO4)(2)F-3 Cathode for High-Energy-Density Sodium-Ion Batteries" . | SMALL 19 . 19 (2023) . |
| APA | Liang, Kang , Zhao, Hongshun , Li, Jianbin , Huang, Xiaobing , Jia, Shuyong , Chen, Wenkai et al. Engineering Crystal Growth and Surface Modification of Na3V2(PO4)(2)F-3 Cathode for High-Energy-Density Sodium-Ion Batteries . | SMALL , 2023 , 19 (19) . |
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The epoxidation of propylene (C3H6) over TS-1 molecular sieve supported with nano-Au clusters by deposition-precipitation (DP) method has always been the focus of the catalytic field. A quantity of atomically dispersed Au clusters can be synthesized induced by NH3 as an assistant in the DP system. These smaller Au clusters show 14.3% C3H6 conversion, 91.7% propylene oxide (PO) selectivity, 10.6% H-2 efficiency and 477.4 gPO center dot kg(cat)(-1)center dot h(-1) PO productivity in the epoxidation reaction of C3H6. The interaction between NH3 and [AuCl4](-) in aqueous solution is analyzed by means of experiments and Density Functional Theory (DFT), and it is concluded that at least 2 times of NH3 is needed to make Au precipitate completely. Similarly, the mechanism of C3H6 epoxidation catalyzed by Aun (n = 2, 3, 4) clusters in coordination with Ti sites is calculated with the help of DFT. It is believed that the in-situ formation of Ti-OOH structure at Ti sites through H-2 and O-2 is the key to initiate C3H6 epoxidation. The general rules of catalytic mechanism under different size of Au clusters are also analyzed.
Keyword ：
Atomically dispersed Au clusters Atomically dispersed Au clusters Deposition-precipitation method Deposition-precipitation method DFT DFT NH3 induction NH3 induction Propylene epoxidation Propylene epoxidation
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| GB/T 7714 | Peng, Jiahui , Liu, Kexing , Guo, Shujuan et al. Synthesis strategy of atomically dispersed Au clusters induced by NH3 on TS-1: Significantly improve the epoxidation activity of propylene [J]. | CHEMICAL ENGINEERING JOURNAL , 2023 , 472 . |
| MLA | Peng, Jiahui et al. "Synthesis strategy of atomically dispersed Au clusters induced by NH3 on TS-1: Significantly improve the epoxidation activity of propylene" . | CHEMICAL ENGINEERING JOURNAL 472 (2023) . |
| APA | Peng, Jiahui , Liu, Kexing , Guo, Shujuan , Chen, Wenkai , Hu, Hui , Huang, Qingming et al. Synthesis strategy of atomically dispersed Au clusters induced by NH3 on TS-1: Significantly improve the epoxidation activity of propylene . | CHEMICAL ENGINEERING JOURNAL , 2023 , 472 . |
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The electrochemical acetonitrile (CH3CN) reduction reaction is a promising route to produce ethylamine (CH3CH2NH2) under ambient conditions, but lacks efficient catalysts. The metal-free catalysts were rarely re-ported in current studies with the focus of metal-based materials. Here, we demonstrated that the metalloid boron atom can act as the highly active site for the reaction via density functional theory (DFT) computations. Using experimentally accessible C2N monolayer as substrate, three boron doped catalysts, namely B/C2N, were built, which show excellent thermodynamic and dynamic stability, high selectivity and effective poison resis-tance function toward CH3CN reduction reaction. The B/C2N can effectively capture and activate CH3CN molecule via the electron "donation/back-donation" process. Especially, boron-embedded C2N (Bint/C2N) pos-sesses the highest catalytic performance with the lowest limiting potential of-0.11 V. Further electronic property analyses demonstrated Bint/C2N has superior electrical conductivity and smallest work function, which is beneficial to the electron transfer. This work provides a theoretical guidance for the construction of novel and high-efficiency metal-free electrocatalysts towards the CH3CN reduction reaction.
Keyword ：
Acetonitrile reduction Acetonitrile reduction DFT DFT Electrocatalysis Electrocatalysis Ethylamine Ethylamine Metal-free catalysts Metal-free catalysts
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| GB/T 7714 | Bian, Xiaoqiong , Liu, Qianqian , Xie, Shuyi et al. Metal-free single atom catalysts towards efficient acetonitrile reduction to ethylamine [J]. | APPLIED SURFACE SCIENCE , 2023 , 622 . |
| MLA | Bian, Xiaoqiong et al. "Metal-free single atom catalysts towards efficient acetonitrile reduction to ethylamine" . | APPLIED SURFACE SCIENCE 622 (2023) . |
| APA | Bian, Xiaoqiong , Liu, Qianqian , Xie, Shuyi , Chen, Wenkai , Guo, Xiangyu , Ding, Kaining . Metal-free single atom catalysts towards efficient acetonitrile reduction to ethylamine . | APPLIED SURFACE SCIENCE , 2023 , 622 . |
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Sodium-ion batteries are a potential candidate for next-generation energy storage devices. Unfortunately, developing an anode with improved long-term cycling stability and high-rate performance remains a substantial problem. In this work, we develop that the Na+ intercalation pseudocapacitance in faceted titanium dioxide endows extreme fast charging and long cycle life in a sodium-ion battery. Theoretical calculations and comprehensive characterization exhibit that high ionic conductivity, stable solid electrolyte interphase (SEI), and pseudocapacitive behavior are essential for fast charging. This well-designed electrode demonstrates a significantly high reversible capacity of about 135 mAh g(-1) at 90 C (similar to 30 A g(-1)) for 10,000 cycles with an 87.8% retension. Coupled with a vanadium phosphate sodium Na3V2(PO4)(3) cathode, and this full cell displays a specific capacity of 310 mAh g(-1) at 0.2 A g(-1) for 100 cycles. This study unveils the key mechanisms for fast-charging sodium storage, and can also facilitate the improvement of other titanium-based anodes secondary batteries.
Keyword ：
Fast-charging Fast-charging Pseudocapacitance Pseudocapacitance Sodium-ion batteries Sodium-ion batteries Solid electrolyte interphases Solid electrolyte interphases TiO2 anode TiO2 anode
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| GB/T 7714 | Zhao, Hongshun , Zhong, Jingjing , Qi, Yanli et al. 90 C fast-charge Na-ion batteries for pseudocapacitive faceted TiO2 anodes based on robust interface chemistry [J]. | CHEMICAL ENGINEERING JOURNAL , 2023 , 465 . |
| MLA | Zhao, Hongshun et al. "90 C fast-charge Na-ion batteries for pseudocapacitive faceted TiO2 anodes based on robust interface chemistry" . | CHEMICAL ENGINEERING JOURNAL 465 (2023) . |
| APA | Zhao, Hongshun , Zhong, Jingjing , Qi, Yanli , Liang, Kang , Li, Jianbin , Huang, Xiaobing et al. 90 C fast-charge Na-ion batteries for pseudocapacitive faceted TiO2 anodes based on robust interface chemistry . | CHEMICAL ENGINEERING JOURNAL , 2023 , 465 . |
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The direct hybridization of Pt and g-C3N4 generally forms a Schottky barrier between the two components, which unavoidably hinders the migration of photogenerated electrons from g-C3N4 to the Pt cocatalyst. Herein, we report the first efficient allochroic Pt/g-C3N4 photocatalyst that can form an ohmic contact through photoconversion of semiconducting g-C3N4 to metalloid, accompanied with the charge carrier storage and photocatalyst color change, which is proved experimentally and theoretically. Through intermittent exposure of Pt/gC3N4 photocatalyst to air for a few minutes during photocatalysis, the photocatalyst shows the highest hydrogen evolution performances. The ohmic contacts greatly promote the electron transfer from the semiconducting gC3N4 to the Pt cocatalyst driven by the built-in electric field. In addition, the mechanism for the photocatalyst deactivation and activation is presented. The compositional tuning of the allochroic g-C3N4 through light irradiation and exposure to air can control over the photocatalytic activity and long-term stability for hydrogen evolution. This report for the first time unveils the deactivation and regeneration mechanisms of SCN.
Keyword ：
Carbon nitrides Carbon nitrides Hydrogen production Hydrogen production Ohmic contact Ohmic contact Photocatalysis Photocatalysis Schottky barrier Schottky barrier
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| GB/T 7714 | Sun, Wenhao , Cheng, Hongrui , Zhang, Jing et al. Allochroic platinum/carbon nitride with photoactivated ohmic contact for efficient visible-light photocatalytic hydrogen evolution [J]. | CHEMICAL ENGINEERING JOURNAL , 2023 , 462 . |
| MLA | Sun, Wenhao et al. "Allochroic platinum/carbon nitride with photoactivated ohmic contact for efficient visible-light photocatalytic hydrogen evolution" . | CHEMICAL ENGINEERING JOURNAL 462 (2023) . |
| APA | Sun, Wenhao , Cheng, Hongrui , Zhang, Jing , Fang, Xiao , Chen, Wenkai , Zhu, Jiefang et al. Allochroic platinum/carbon nitride with photoactivated ohmic contact for efficient visible-light photocatalytic hydrogen evolution . | CHEMICAL ENGINEERING JOURNAL , 2023 , 462 . |
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The adsorption and hydrogenation of carbon dioxide on gamma-Al2O3(110) surface-supported copper clusters of different sizes are investigated using density functional theory calculations. Our results show that the activation of CO2 is most obvious at the Cu/gamma-Al2O3 interface containing the size-selected Cu-4 cluster. It is interesting that the CO2 activation is more pronounced at the partially hydroxyl-covered interface. The catalytic mechanisms of CO2 conversion to methanol at the dry and hydroxylated Cu-4/gamma-Al2O3 interfaces via the formate route and the pathway initiated through the hydrogenation of carbon monoxide produced by the reverse water-gas shift reaction are further explored. On both interfaces, the formate pathway is identified as the preferred reaction pathway, in which the hydrogenation of HCOO to H2COO is the rate-limiting step (RLS). However, since the surface OH group can act as a hydrogen source in some elementary reactions, unlike the dry surface, the production of H2COOH species along the formate pathway is found at the hydroxylated interface. In addition, the introduction of OH at the interface leads to an increase in the kinetic barrier of the RLS, indicating that surface hydroxylation has a negative effect on the catalytic activity of CO2 conversion to CH3OH at the Cu/gamma-Al2O3 interface.
Keyword ：
CO2 conversion CO2 conversion Cu/Al2O3 interface Cu/Al2O3 interface DFT DFT reaction mechanism reaction mechanism surface hydroxylation surface hydroxylation
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| GB/T 7714 | Zhou, Hegen , Jin, Hua , Li, Yanli et al. Mechanism of Methanol Synthesis from CO2 Hydrogenation over Cu/γ-Al2O3 Interface: Influences of Surface Hydroxylation [J]. | CATALYSTS , 2023 , 13 (9) . |
| MLA | Zhou, Hegen et al. "Mechanism of Methanol Synthesis from CO2 Hydrogenation over Cu/γ-Al2O3 Interface: Influences of Surface Hydroxylation" . | CATALYSTS 13 . 9 (2023) . |
| APA | Zhou, Hegen , Jin, Hua , Li, Yanli , Li, Yi , Huang, Shuping , Lin, Wei et al. Mechanism of Methanol Synthesis from CO2 Hydrogenation over Cu/γ-Al2O3 Interface: Influences of Surface Hydroxylation . | CATALYSTS , 2023 , 13 (9) . |
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Human life relies on hydrogen peroxide (H2O2), which is a crucial chemical. H2O2 can be produced via elec-trochemical methods using two-electron oxygen reduction reaction (2e- ORR) on atomically dispersed catalysts, making it a promising substitute for the traditional anthraquinone process, but still has lenty of room for opti-mization. Axial coordination regulation of active sites is a potential means to improve the selectivity of 2e- ORR. Herein, we design twenty types of single atom sites with precisely defined M-N4-C moiety functionalized by axial coordination R (R=Cl, Br). By calculation of density functional theory (DFT), different from pristine M-N4-C moiety, Cl-Cu-N4 and Br-Zn-N4 especially Br-Zn-N4 has the most favorable 2e- ORR catalytic efficiency with the overpotential of 0.07 and 0.05 V, respectively. In addition, the Gibbs free energy of the intermediate O* exceeds 3.52 eV, indicating a significant suppression of the competitive 4e- ORR reaction. Electronic analyses show that the axial Br in Zn-N4-Br can optimize the 3D orbital of Zn center to enhance O2 adsorption and activation at Zn site, thus reducing ORR barrier and accelerating ORR kinetics. This work extends the field of view of adjusting the reaction path of monatomic electrocatalysis through axial coordination engineering.
Keyword ：
2-Electron oxygen reduction reaction 2-Electron oxygen reduction reaction Axial ligand coordination Axial ligand coordination DFT DFT Metal-nitrogen-carbon catalysts Metal-nitrogen-carbon catalysts
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| GB/T 7714 | Liu, Qianqian , Bian, Xiaoqiong , Xie, Shuyi et al. Axial halogen coordinated metal-nitrogen-carbon moiety enables efficient electrochemical oxygen reduction to hydrogen peroxide [J]. | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 2023 , 51 : 1413-1420 . |
| MLA | Liu, Qianqian et al. "Axial halogen coordinated metal-nitrogen-carbon moiety enables efficient electrochemical oxygen reduction to hydrogen peroxide" . | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 51 (2023) : 1413-1420 . |
| APA | Liu, Qianqian , Bian, Xiaoqiong , Xie, Shuyi , Ruan, Wenqi , Chen, Wenkai , Guo, Xiangyu et al. Axial halogen coordinated metal-nitrogen-carbon moiety enables efficient electrochemical oxygen reduction to hydrogen peroxide . | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY , 2023 , 51 , 1413-1420 . |
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Construction of ordered structures that respond rapidly to environmental stimuli has fascinating possibilities for utilization in energy storage, wearable electronics, and biotechnology. Silicon/carbon (Si/C) anodes with extremely high energy densities have sparked widespread interest for lithium-ion batteries (LIBs), while their implementation is constrained via mechanical structure deterioration, continued growth of the solid electrolyte interface (SEI), and cycling instability. In this study, a piezoelectric Bi0.5Na0.5TiO3 (BNT) layer is facilely deposited onto Si/C@CNTs anodes to drive piezoelectric fields upon large volume expansion of Si/C@CNTs electrode materials, resulting in the modulation of interfacial Li+ kinetics during cycling and providing an electrochemical reaction with a mechanically robust and chemically stable substrate. In-depth investigations into theoretical computation, multi-scale in/ex situ characterizations, and finite element analysis reveal that the improved structural stability, suppressed volume variations, and controlled ion transportation are responsible for the improvement mechanism of BNT decorating. These discoveries provide insight into the surface coupling technique between mechanical and electric fields to control the interfacial Li+ kinetics behavior and improve structural stability for alloy-based anodes, which will also spark a great deal attention from researchers and technologists in multifunctional surface engineering for electrochemical systems.
Keyword ：
C@CNTs@BNT anodes C@CNTs@BNT anodes ordered structures ordered structures piezo-electrochemistry piezo-electrochemistry piezo-ionic dynamics piezo-ionic dynamics Si Si stress regulation stress regulation
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| GB/T 7714 | Zhao, Hongshun , Liang, Kang , Wang, Shijie et al. A Stress Self-Adaptive Silicon/Carbon "Ordered Structures" to Suppress the Electro-Chemo-Mechanical Failure: Piezo-Electrochemistry and Piezo-Ionic Dynamics [J]. | ADVANCED SCIENCE , 2023 , 10 (29) . |
| MLA | Zhao, Hongshun et al. "A Stress Self-Adaptive Silicon/Carbon "Ordered Structures" to Suppress the Electro-Chemo-Mechanical Failure: Piezo-Electrochemistry and Piezo-Ionic Dynamics" . | ADVANCED SCIENCE 10 . 29 (2023) . |
| APA | Zhao, Hongshun , Liang, Kang , Wang, Shijie , Ding, Zhengping , Huang, Xiaobing , Chen, Wenkai et al. A Stress Self-Adaptive Silicon/Carbon "Ordered Structures" to Suppress the Electro-Chemo-Mechanical Failure: Piezo-Electrochemistry and Piezo-Ionic Dynamics . | ADVANCED SCIENCE , 2023 , 10 (29) . |
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