典型文献
Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products
文献摘要：
Compared to single-atom catalysts,supported metal clusters can exhibit enhanced activity and desig-nated selectivity in heterogeneous catalysis due to their unique geometric and electronic features.Herein,by means of comprehensive density functional theory(DFT)computations,we systematically investigated the potential of several Ni clusters supported on graphdiyne(Nix/GDY,x = 1-6)for CO2 reduction reaction(CO2RR).Our results revealed that,due to the strong interaction between Ni atoms and sp-hybridized C atoms,these supported Ni clusters on GDY exhibit high stabilities and excellent elec-tronic properties.In particular,according to the computed free energy profiles for CO2RR on these Nix/GDY systems,the anchored Ni4 cluster was revealed to exhibit high CO2RR catalytic activity with a small limiting potential and moderate kinetic barrier for C-C coupling,and CH4,C2H5OH,and C3H7OH were identified as the main products,which can be attributed to its strong capacity for CO2 activation due to its unique configuration and excellent electronic properties.Thus,by carefully controlling the precise numbers of atoms in sub-nano clusters,the spatially confined Ni clusters can perform as promising CO2RR catalysts with high-efficiency and high-selectivity,which may provide a useful guidance to further develop novel and low-cost metal clusters-based catalysts for sustain CO2 conversion to valuable chem-icals and fuels.
文献关键词：
中图分类号：
作者姓名：
Meiqi Yang;Zhongxu Wang;Dongxu Jiao;Yu Tian;Yongchen Shang;Lichang Yin;Qinghai Cai;Jingxiang Zhao
作者机构：
College of Chemistry and Chemical Engineering,Key Laboratory of Photonic and Electronic Bandgap Materials,Ministry of Education,Harbin Normal University,Harbin 150025,Heilongjiang,China;Institute for Interdisciplinary Quantum Information Technology,Jilin Engineering Normal University,Changchun 130052,Jilin,China;Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,Liaoning,China
文献出处：
引用格式：
[1]Meiqi Yang;Zhongxu Wang;Dongxu Jiao;Yu Tian;Yongchen Shang;Lichang Yin;Qinghai Cai;Jingxiang Zhao-.Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products)[J].能源化学,2022(06):456-465
A类：
desig,icals
B类：
Tuning,precise,numbers,supported,nickel,clusters,graphdiyne,efficient,electroreduction,toward,various,multi,carbon,products,Compared,single,catalysts,metal,can,exhibit,enhanced,activity,nated,selectivity,heterogeneous,catalysis,due,their,unique,geometric,electronic,features,Herein,by,means,comprehensive,density,functional,theory,DFT,computations,systematically,investigated,potential,several,Nix,GDY,reaction,CO2RR,Our,results,revealed,that,strong,interaction,between,atoms,hybridized,these,high,stabilities,excellent,properties,In,particular,according,computed,free,energy,profiles,systems,anchored,Ni4,was,catalytic,small,limiting,moderate,kinetic,barrier,coupling,CH4,C2H5OH,C3H7OH,were,identified,main,which,attributed,its,capacity,activation,configuration,Thus,carefully,controlling,sub,nano,spatially,confined,perform,promising,efficiency,may,provide,useful,guidance,further,develop,novel,low,cost,sustain,conversion,valuable,chem,fuels
AB值：
0.574155
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