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Structural insights of catalytic intermediates in dialumene based CO_(2) capture: Evidences from theoretical resonance Raman spectra

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Chinese Chemical Letters 2021年第8期32卷 2469-2473页

作者： Baoling Tian Shujuan Li Shulai Lei Liangxu Lin wenyue guo Hao Ren College of Chemistry and Pharmaceutical Sciences Qingdao Agricultural UniversityQingdao 266109China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China ARC Centre of Excellence for Electromaterials Science Intelligent Polymer Research InstituteAustralia Institute for Innovative Materials(AIIM)Innovation CampusUniversity of WollongongWollongong 2519Australia School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China

CO_(2) capture is considered as one of the most ideal strategies for solving the environmental issues and against global ***,experimental evidence has suggested that aluminum double bond(dialumene) species can capture CO_(2) and further convert it into value-added ***,the catalytic application of these species is still in its *** the dynamics mechanism of CO_(2) fixation and the detailed structures of catalytic intermediates are not well *** this work,we investigate the structure dependent resonance Raman(RR) signals for different reaction ***-initio simulations of spontaneous resonance Raman(spRR) and time-domain stimulated resonance Raman(stRR) give spectral signatures correlated to the existence of different intermediates during the CO_(2)-dialumene binding *** unique Raman vibronic feature s contain rich structural information with high temporal resolution,enabling to monitor the transient catalytic intermediates under reaction *** work shows that RR can be used to monitor intermediates during the dialumene based CO_(2) capture *** spectral features not only provide insight into the structural information of intermediate species,but also allow a deeper understanding of the dynamical details of this kind of catalytic process.

关键词： Resonance Raman Ab initio Catalytic intermediate Dialumene CO_(2)capture Ultrafast spectroscopy

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Highly efficient photocatalytic reduction of nitrogen into ammonia by single Ru atom catalyst supported by BeO monolayer

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Chinese Chemical Letters 2022年第1期33卷 399-403页

作者： Saifei Yuan Beixi Xu Shujuan Li Wenbiao Zhu Shulai Lei wenyue guo Hao Ren School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Institute of Mathematics Free University of BerlinArnimallee 6D-14195 BerlinGermany

Ammonia(NH_(3))is one of the most important building blocks of the chemical industry and a promising sustainable energy *** production of NH_(3)via the Haber-Bosch process requires high temperature and high pressure,which is energy demanding and suffers safety *** nitrogen reduction reaction(NRR)is a green and sustainable route for NH_(3) production,and has been expected to be an alternative for NH_(3)production under mild ***,solar-driven N_(2)activated has appeared as the bottleneck for photocatalytic *** this work,we propose that single Ru atom supported by BeO monolayer is a promising photocatalytic single atom catalyst(SAC)for efficient N_(2)activation with visible *** high efficiency originates from the enhanced absorption in the visible range,as well as the back-donation mechanism when N_(2)were adsorbed on the *** results show that N_(2)can be efficiently activated by the Ru/BeO SAC and be reduced to NH_(3) with extremely low limiting potential of-0.41 *** NRR process also exhibits dominate selectivity respect to hydrogen evolution.

关键词： Nitrogen reduction reaction Single atom catalyst Monolayer Ab initio Optical absorption spectra

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How can the Dual-atom Catalyst FeCo-NC Surpass Singleatom Catalysts Fe-NC/Co-NC in CO_(2) RR?-CO Intermediate Assisted Promotion via a Synergistic Effect

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Energy & Environmental Materials 2023年第1期6卷 300-308页

作者： Shoufu Cao Sainan Zhou Hongyu Chen Shuxian Wei Siyuan Liu Xiaojing Lin Xiaodong Chen Zhaojie Wang wenyue guo Xiaoqing Lu School of Materials Science and Engineering China University of PetroleumQingdao Shandong 266580China College of Science China University of PetroleumQingdao Shandong 266580China

Atomically dispersed catalysts are widely adopted in CO_(2)reduction reaction(CO_(2)RR)due to maximal atomic utilization and high catalytic ***-atom catalysts(DACs),with more dispersed active sites and distinct electronic structures compared with single-atom catalysts(SACs),may exhibit diverse catalytic ***,the DAC FeCo-NC and SAC Fe-NC/Co-NC are employed as probes to explore DACs advantage in CO_(2)*** show that the moderate interaction between the dual-atom center and N coordination balances structural stability and catalytic *** is the only product on Fe-NC/Co-NC,and the high limiting potentials from−1.22 to−1.67 V inhibit further ***-NC assisted with CO intermediate exhibits low limiting potentials of−0.64 V for both CH_(3)OH and CH 4,comparable to those on Cu-based *** circumstance of applied potentials,CO_(2)RR on FeCo-NC has greater advantages in yielding CH_(3)OH and CH 4 than that on Fe-NC/Co-NC,and hydrogen evolution reaction is severely *** intrinsic essence is that dual-atom center can provide large spin-polarization and multi-electron transfer capability,rendering CO intermediates as effective electronic and geometric modifiers in CO_(2)*** work highlights FeCo-NC as a high-performance CO_(2)RR catalyst toward deep-reduction C1 products and elucidates CO intermediate assisted promotion mechanism via a dual-atom synergistic effect.

关键词： dispersed limiting rendering

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Controlled Synthesis and Phase Transition Mechanisms of Palladium Selenide:A First-Principles Study

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Precision Chemistry 2024年第10期2卷 545-552页

作者： Mingxiang Zhang Aixinye Zhang Hao Ren wenyue guo Feng Ding Wen Zhao School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580 ShandongChina Institute of Technology for Carbon Neutrality Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China Faculty of Materials Science and Energy Engineering Shenzhen University of Advanced TechnologyShenzhen 518055China

Using density functional theory,we carefully calculated the relative stability of monolayer,few-layer,and cluster structures with Penta Pd(Se)_(2),T-phase Pd(Se)_(2),and Pd_(2)Se_(3)-*** found that the stability of Penta Pd(Se)_(2) increases with the number of *** Penta Pd(Se)_(2),T-phase Pd(Se)_(2),and Pd_(2)Se_(3) monolayers are all semiconducting,with band gaps of 1.77,0.81,and 0.65 eV,*** formation energy of palladium selenide clusters with different phase structures is calculated,considering the cluster size,stoichiometry,and chemical *** typical experimental conditions,Pd_(2)Se_(3) phase clusters are found to be dominant,having the lowest formation energy among all of the phases considered,with this dominance increasing as cluster size *** the Pd−Se ratio in the environment allows for controlled synthesis of specific palladium selenide phases,providing theoretical insights into the nucleation mechanisms of Pd(Se)_(2) and other transition metal chalcogenides.

关键词： palladium selenide structural stability electronic properties cluster formation energy

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Copper acetate-facilitated transfer-free growth of high-quality graphene for hydrovoltaic generators

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National Science Review 2022年第7期9卷 71-79页

作者： Jingyuan Shan Sunmiao Fang Wendong Wang Wen Zhao Rui Zhang Bingzhi Liu Li Lin Bei Jiang Haina Ci Ruojuan Liu Wen Wang Xiaoqin Yang wenyue guo Mark H.Rümmeli Wanlin guo Jingyu Sun Zhongfan Liu Center for Nanochemistry (CNC) Beijing Science and Engineering Center for Nanocarbons Beijing National Laboratory for Molecular Sciences College of Chemistry and Molecular Engineering Peking University Academy for Advanced Interdisciplinary Studies Peking University Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of Education State Key Laboratory of Mechanics and Control of Mechanical Structures Institute of Nanoscience Nanjing University of Aeronautics and Astronautics Department of Physics and Astronomy University of Manchester School of Materials Science and Engineering China University of Petroleum (East China) College of Energy Soochow Institute for Energy and Materials Innovations (SIEMIS)Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy TechnologiesSoochow University Beijing Graphene Institute (BGI)

Direct synthesis of high-quality graphene on dielectric substrates without a transfer process is of vital importance for a variety of *** strategies for boosting high-quality graphene growth,such as remote metal catalyzation,are limited by poor performance with respect to the release of metal catalysts and hence suffer from a problem with metal ***,we report an effective approach that utilizes a metal-containing species,copper acetate,to continuously supply copper clusters in a gaseous form to aid transfer-free growth of graphene over a wafer *** thus-derived graphene films were found to show reduced multilayer density and improved electrical performance and exhibited a carrier mobility of8500 cm~2 ***,droplet-based hydrovoltaic electricity generator devices based on directly grown graphene were found to exhibit robust voltage output and long cyclic stability,in stark contrast to their counterparts based on transferred graphene,demonstrating the potential for emerging energy harvesting *** work presented here offers a promising solution to organize the metal catalytic booster toward transfer-free synthesis of high-quality graphene and enable smart energy generation.

关键词： chemical vapor deposition graphene copper acetate hydrovoltaic electricity generator transfer-free growth

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A machine learning vibrational spectroscopy protocol for spectrum prediction and spectrum-based structure recognition

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Fundamental Research 2021年第4期1卷 488-494页

作者： Hao Ren Hao Li Qian Zhang Lijun Liang wenyue guo Fang Huang Yi Luo Jun Jiang School of Materials Science and Engineering China University of Petroleum(East China)QingdaoShandong 266580China Center for Bioengineering and Biotechnology China University of Petroleum(East China)QingdaoShandong 266580China College of Automation Hangzhou Dianzi UniversityHangzhouZhejiang 310018China Hefei National Laboratory for Physical Sciences at the Microscale CAS Center for Excellence in NanoscienceSchool of Chemistry and Materials ScienceUniversity of Science and Technology of ChinaHefeiAnhui 230026China

Vibrational spectroscopy is one of the most commonly applied techniques for determining molecular *** applications often involve extensive expertise or expensive first-principles computational effort in order to establish one-to-one spectrum-structure *** we developed a machine-learning protocol to correlate spectral fingerprints with local molecular *** protocol enables not only quick and accurate prediction of infrared(IR)absorption and Raman vibrational spectra based on molecular structures,but more importantly,also enables structure recognition of chemical groups from vibrational spectral *** and Raman spectral features arising from different selection rules were recurrently fed to the model to achieve a nearly zero error rate in structure *** the spectrum prediction and structure recognition models have good transferability,implying a high possibility of being extended to various spectral or non-spectral *** machine learning protocol may provide impovements to real-time field applications in many areas of spectroscopy.

关键词： Vibrational spectroscopy Machine learning Spectrum analysis Neural networks Symmetry function

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Harmonized edge/graphitic-nitrogen doped carbon nanopolyhedron@nanosheet composite via salt-confined strategy for advanced K-ion hybrid capacitors

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InfoMat 2021年第8期3卷 891-903页

作者： Yuyang Yi Hao Ma Xueyu Lian Qingqing Mei Zhihan Zeng Yu Zhao Chen Lu Wen Zhao wenyue guo Zhongfan Liu Jingyu Sun College of Energy Soochow Institute for Energy and Materials InnovationS(SIEMIS)Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu ProvinceSoochow UniversitySuzhouChina School of Materials Science and Engineering China University of Petroleum(East China)QingdaoChina Department of Chemistry University of ManchesterManchesterUK Beijing Graphene Institute(BGI) BeijingChina

Nitrogen doping has readily emerged as an efficient solution to boost potassium-ion storage of carbonaceous ***,the capacity and lifespan enhancement of derived electrodes is still plagued by the incompetent in coordinating the dopant *** the realm of emerging potassium-ion hybrid capacitor(PIHC)device,dictating nitrogen doping to enhance pseudocapacitive behavior and improve K^(+)diffusion kinetics of carbonaceous anodes is scarcely ***,we report the design of hierarchical N^(-)doped carbon nanopolyhedron@nanosheet composite via a salt-confined synthetic strategy with tunable doping configurations toward advanced PIHC anode.A harmonized edge-to graphitic-nitrogen ratio in such dual-carbon materials enables outstanding rate capability(130 mAh g^(-1) at 10.0 A g^(-1))and cyclic performance(with a capacity retention of 80%after 2000 cycles at 5.0 A g^(-1))in half-cell *** expected,the thus-assembled PIHC full device with a working voltage of 4.2 V presents a high energy/power density(146 Wh kg^(-1)/8000 W kg^(-1))and favorable *** work is anticipated to offer an innovative insight into the coordination of nitrogen doping configurations in heteroatom-doped carbon anode targeting highperformance PIHC applications.

关键词： carbon nanopolyhedron@nanosheet composite edge-nitrogen graphitic-nitrogen potassium-ion hybrid capacitor salt-confined synthesis

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Construction of N-doped carbon frames anchored with Co single atoms and Co nanoparticles as robust electrocatalyst for hydrogen evolution in the entire pH range

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Journal of Energy Chemistry 2022年第4期31卷 147-156页

作者： Minmin Wang Min Li Yilin Zhao Naiyou Shi Hui Zhang Yuxue Zhao Yaru Zhang Haoran Zhang Wenhong Wang Kaian Sun Yuan Pan Shoujie Liu Houyu Zhu wenyue guo Yanpeng Li Yunqi Liu Chenguang Liu State Key Laboratory of Heavy Oil Processing China University of Petroleum(East China)Qingdao 266580ShandongChina School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580ShandongChina College of Chemistry and Materials Science Anhui Normal UniversityWuhu 241000AnhuiChina

The development of low-cost, efficient, and high atomic economy electrocatalysts for hydrogen evolution reaction(HER) in the entire p H range for sustainable hydrogen production is of great importance but still challenging. Herein, we synthesize a highly dispersed N-doped carbon frames(NCFs) anchored with Co single atoms(SAs) and Co nanoparticles(NPs) catalyst by a doping-adsorption-pyrolysis strategy for electrocatalytic hydrogen evolution. The Co SAs-Co NPs/NCFs catalyst exhibits an excellent HER activity with small overpotential, low Tafel slope, high turnover frequency as well as remarkable stability. It also exhibits a superior HER performance in the entire p H range. Combining with experimental and theoretical calculation, we find that Co SAs with Co-N_(3) coordination structure and Co NPs have a strong interaction for promoting synergistic HER electrocatalytic process. The H_(2)O molecule is easily activated and dissociated on Co NPs, while the generated H^(*) is easily adsorbed on Co SAs for HER, which makes the Co SAs-Co NPs/NCFs catalyst exhibit more suitable H adsorption strength and more conducive to the activation and dissociation of H_(2)O molecules. This work not only proposes a novel idea for constructing coupling catalyst with atomic-level precision, but also provides strong reference for the development of high-efficiency HER electrocatalysts for practical application.

关键词： Single-atom catalyst Doping-adsorption-pyrolysis strategy Structure regulation Synergistic electrocatalysis EXAFS

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Theoretical Study of H2S Adsorption and Dissociation on Mo2C(001) Surface

Theoretical Study of H2S Adsorption and Dissociation on Mo2C...

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第九届全国工业催化技术及应用年会

作者：付殿岭 guo wenyue LIU Yunjie College of Science China University of Petroleum

We report first principles density functional theory(DFT) results of H

关键词： DFT H2S Adsorption Dissociation Mo2C(001)

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A Multisource Contour Matching Method Considering the Similarity of Geometric Features

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Journal of Geodesy and Geoinformation Science 2020年第3期3卷 76-87页

作者： wenyue guo Anzhu YU Qun SUN Shaomei LI Qing XU Bowei WEN Yuanfu LI Information Engineering University Zhengzhou 450052China

The existing multi-source contour matching studies have focused on the matching methods with consideration of topological relations and similarity measurement based on spatial Euclidean distance,while it is lack of taking the contour geometric features into account,which may lead to mismatching in map boundaries and areas with intensive contours or extreme terrain *** light of this,it is put forward that a matching strategy from coarse to precious based on the contour geometric *** proposed matching strategy can be described as ***,the point sequence is converted to feature sequence according to a feature descriptive function based on curvature and angle of normal *** the level of similarity among multi-source contours is calculated by using the longest common subsequence ***,the identical contours could be matched based on the above calculated *** the experiment for the proposed method,the reliability and efficiency of the matching method are verified using simulative datasets and real datasets *** has been proved that the proposed contour matching strategy has a high matching precision and good applicability.

关键词： multisource contour matching geometric feature similarity measurement longest common subsequence feature descriptor

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