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Theoretical Screening of Transition Metal Single Atoms Anchored onγ-graphyne as Electrocatalysts for Nitrogen Reduction Reaction

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Chinese Journal of Chemical Physics 2025年第1期38卷 63-72,I0023-I0031,I0056页

作者： Hang Li Qiang Fu Zhenyu Li Department of Chemical Physics University of Science and Technology of ChinaHefei 230026China School of Future Technology University of Science and Technology of ChinaHefei 230026China Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of ChinaHefei 230026China Key Laboratory of Precision and Intelligent Chemistry University of Science and Technology of ChinaHefei 230026China

Ammonia(NH_(3))plays an important role in the world economy and its demand is steadily rising alongside the progress of modern *** electrocatalytic nitrogen reduction reaction(NRR)is presently regarded as a high-po-tential method for the synthesis of NH_(3).Nev-ertheless,the development of efficient NRR electrocatalysts remains a challenging *** this study,various transition metal(TM)sin-gle atoms(TM=Sc-Zn,Y-Cd except Tc,and Ta-Pt)anchored onγ-graphyne(γ-GY)are sys-tematically investigated as NRR electrocatalysts using density functional theory(DFT)*** to several criteria regarding the adsorption stability of isolated TM sin-gle atoms onγ-graphyne,the adsorption properties of N_(2) on these TM single atoms,the ad-sorption competition between N_(2) and H,and the free energy change in the initial protonation process for N_(2),we find that Os@γ-GY and Re@γ-GY may be suitable electrocatalysts for NRR,and analyze the reasons why the two types of single atoms can well adsorb and activate N_(2) *** the reaction pathways of NRR catalyzed by the two single-atom systems,we further find that NRR is hindered by the step of*NH_(2) hydrogenation to*NH_(3) on Re@γ-GY but can proceed well on Os@γ-***,Os@γ-GY behaves best in catalyzing NRR among theγ-GY anchored single atom systems *** work has the potential to offer valuable recommendations for the development of novel and highly effective NRR electrocat-alysts.

关键词： Electrocatalytic synthesis of ammonia Transition metal Single-atom catalyst γ-graphyne First principle

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Much enhanced electromagnetic wave absorbing properties from the synergistic effect of graphene/γ-graphyne heterostructure in both gigahertz and terahertz band ranges

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Nano Research 2023年第1期16卷 88-100页

作者： Zhiwei Zhang Zhuo Li Lun Xia Ruofeng Wang Yishu Cao Zheng Cheng Yi Huang National Institute for Advanced Materials Tianjin Key Laboratory of Metal and Molecule Based Material ChemistryKey Laboratory of Functional Polymer MaterialsCollaborative Innovation Center of Chemical Science and Engineering(Tianjin)School of Materials Science and EngineeringNankai UniversityTianjin 300350China

Exploring advanced electromagnetic wave(EMW)absorbers is one of the most feasible ways to solve the increasing electromagnetic pollution in both military and civil *** this work,γ-graphyne(γ-GY)is synthesized by a mechanochemical route using CaC2 and hexabromobenzene(PhBr6).Then three-dimensional(3D)reduced graphene oxide/γ-GY(RGO/GY)heterostructures are prepared through facile solvothermal self-assembly and subsequent thermal *** influences of calcination temperature and the content ofγ-GY of the composite on EMW absorption performance are fully *** minimum reflection loss(RL)value of the RGO/GY composite foam is−71.73 dB at 10.48 GHz with the matching thickness of 3.54 mm,and the effective absorption bandwidth(EAB)less than−10 dB is 7.36 ***,excellent terahertz(THz)absorption property is also obtained at 0.2–1.6 *** RL of 84.08 dB is acquired,and the EAB covers 100%of the entire measured *** addition,the composite is also a promising anticorrosive EMW *** work provides encouraging findings,which are also instructive for the potential advantages of graphyne-based materials as highly efficient EMW absorbers in both gigahertz and terahertz band ranges.

关键词： γ-graphyne mechanochemical graphene oxide electromagnetic wave(EMW)absorption anticorrosive

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Applying machine-learning screening of single transition metal atoms anchored on N-dopedγ-graphyne for carbon monoxide electroreduction toward C_(1)products

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Nano Research 2023年第8期16卷 11511-11520页

作者： Dongxu Jiao Dantong Zhang Dewen Wang Jinchang Fan Xingcheng Ma Jingxiang Zhao Weitao Zheng Xiaoqiang Cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and Engineeringand Key Laboratory of Automobile Materials of MOEJilin UniversityChangchun 130012China College of Chemistry and Chemical Engineering and Key Laboratory of Photonic and Electronic Bandgap MaterialsMinistry of EducationHarbin Normal UniversityHarbin 150025China Multiscale Crystal Materials Research Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China

Carbon monoxide electroreduction(COER)has been a key part of tandem electrolysis of carbon dioxide(CO_(2)),in which searching for high catalytic performance COER electrocatalysts remains a great ***,by means of density functional theory(DFT)computations,we explored the potential of a series of transition metal atoms anchored on N-dopedγ-graphyne(TM@N-GY,TM from Ti to Au)as the COER *** found that the final product selectivity of these single-atom catalysts depended on the position of the metal atom in the periodic table,with metals in the front and middle of each periodic period exhibiting high selectivity for CH_(4),while metals in the back producing CH_(3)*** learning(ML)found that metal atomic number was intrinsic to the difference in COER performance of these single-atom catalysts(SACs).The free energy changes showed that Mn@N-GY and Ni@N-GY exhibited outstanding COER catalytic performance for producing CH_(4)and CH_(3)OH,*** results provide theoretical and experimental guidance for designing efficient COER catalysts to generate C_(1)products.

关键词： CO electroreduction single atom catalysts γ-graphyne density functional theory machine learning

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