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Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO_(2)electroreduction toward various multi-carbon products

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Journal of Energy Chemistry 2022年第6期31卷 456-465,I0013页

作者： Meiqi Yang Zhongxu Wang Dongxu Jiao Yu Tian Yongchen Shang Lichang Yin Qinghai Cai Jingxiang Zhao College of Chemistry and Chemical Engineering Key Laboratory of Photonic and Electronic Bandgap MaterialsMinistry of EducationHarbin Normal UniversityHarbin 150025HeilongjiangChina Institute for Interdisciplinary Quantum Information Technology Jilin Engineering Normal UniversityChangchun 130052JilinChina Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016LiaoningChina Heilongjiang Province Collaborative Innovation Center of Cold Region Ecological Safety Harbin 150025HeilongjiangChina

Compared to single-atom catalysts,supported metal clusters can exhibit enhanced activity and designated selectivity in heterogeneous catalysis due to their unique geometric and electronic ***,by means of comprehensive density functional theory (DFT) computations,we systematically investigated the potential of several Ni clusters supported on graphdiyne (Ni_(x)/GDY,x=1–6) for CO_(2) reduction reaction (CO_(2)RR).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 electronic *** particular,according to the computed free energy profiles for CO_(2)RR on these Ni_(x)/GDY systems,the anchored Ni_(4) cluster was revealed to exhibit high CO_(2)RR catalytic activity with a small limiting potential and moderate kinetic barrier for C–C coupling,and CH_(4),C_(2)H_(5)OH,and C_(3)H_(7)OH were identified as the main products,which can be attributed to its strong capacity for CO_(2) activation due to its unique configuration and excellent electronic ***,by carefully controlling the precise numbers of atoms in sub-nano clusters,the spatially confined Ni clusters can perform as promising CO_(2)RR 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 CO_(2)conversion to valuable chemicals and fuels.

关键词： CO_(2)reduction Supported metal clusters Graphdiyne multi-carbon products Density functional theory

Computational design of bimetallic Tm_(2)@g-C_(9)N_(4)electrocatalysts for enhanced CO reduction toward C_(2)products

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Chinese Chemical Letters 2024年第7期35卷 484-490页

作者： Jiajun Wang Guolin Yi Shengling Guo Jianing Wang Shujuan Li Ke Xu Weiyi Wang Shulai Lei Tianjin Key Laboratory of Structure and Performance for Functional Molecules College of ChemistryTianjin Normal UniversityTianjin 300387China Department of Chemical Physics&Hefei National Laboratory for Physical Sciences at Microscale University of Science and Technology of ChinaHefei 230026China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Hubei Longzhong Laboratory Xiangyang 441053China

Electrochemical CO reduction(ECOR)as a potential strategy for producing valuable chemicals and fuels has captured substantial ***,the currently available electrocatalysts suffer from poor selectivity and low Faradaic efficiency,limiting their industrial ***,we systematically investigate the potential of homonuclear bimetallic electrocatalysts,Tm_(2)@C_(9)N_(4)(TM=Fe,Co,Ni,and Cu),for the ECOR through extensive density functional theory *** findings suggest that all four proposed monolayers exhibit exceptional stability,making them highly suitable for experimental synthesis and practical ***,these transition-metal dual atoms anchored on C_(9)N_(4)monolayers show great potential in facilitating the production of high-value C_(2)products,such as C_(2)H_(5)OH and C_(2)H_(4),due to the significantly low limiting potentials(-0.06~-0.46 V)and small kinetic energy barriers(0.54–1.08 eV)for the CO coupling ***,with the exception of Ni_(2)@C_(9)N_(4),these bimetallic catalysts demonstrate the impressive suppression of the competitive hydrogen evolution reaction(HER),leading to a high selectivity for C_(2)products in *** predictions would accelerate the development of high-performance C_(9)N_(4)-based dual-atom catalysts for the ECOR.

关键词： C_(9)N_(4)monolayer Double-atom catalysts CO electroreduction multi-carbon products Density functional theory

Improved catalytic performance of CO_(2) electrochemical reduction reaction towards ethanol on chlorine-modified Cu-based electrocatalyst

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Nano Research 2024年第5期17卷 3761-3768页

作者： Yifan Liu Hehua Tang Yitian Zhou Bo-Lin Lin School of Physical Science and Technology ShanghaiTech UniversityShanghai 201210China

Effective electrochemical conversion of CO_(2) to value-added liquid multi-carbon products driven by renewable energy is a promising approach to alleviate excessive CO_(2) emission and achieve large-scale renewable energy ***,the selectivity and catalytic activity towards liquid multi-carbon products of CO_(2) electroreduction reaction are still unsatisfactory due to the sluggish C-C coupling process and the formation of complex oxygen-containing ***,designing and fabricating highly effective electrocatalysts is crucial for practical applications in this ***,we developed Cl-modified Cu catalyst(Cu-Cl)for efficient electrochemical reduction of CO_(2) to *** optimal Faradaic efficiency and partial current density of ethanol on the Cu-Cl sample reached 26.2%and 343.2 mA·cm^(-2) at-0.74 V(*** hydrogen electrode(RHE)),which were 1.66 and 1.76 times higher than those of the catalyst without Cl decoration,outperforming those in most previously reported *** functional theory(DFT)calculations revealed that the Cl-modified Cu surface suppressed the parasitic hydrogen evolution reaction(HER)and reduced the energy barrier for the C-C coupling process,making the formation of key intermediates favorable for ethanol ***,the decoration of Cl on the Cu surface facilitated ethanol formation.

关键词： CO_(2)electrochemical reduction halogen chlorine Cu-based catalysts ethanol multi-carbon products

Efficient electrochemical reduction of CO to C_(2) products on the transition metal and boron co-doped black phosphorene

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Chinese Chemical Letters 2022年第4期33卷 2183-2187页

作者： Lingyi Kong Zhe Chen Qinghai Cai Lichang Yin Jingxiang Zhao College of Chemistry and Chemical Engineering and Key Laboratory of Photonic and Electronic Bandgap MaterialsMinistry of EducationHarbin Normal UniversityHarbin 150025China Center of Artificial Photosynthesis for Solar Fuels School of ScienceWestlake UniversityHangzhou 310024China Heilongjiang Province Collaborative Innovation Center of Cold Region Ecological Safety Harbin 150025China Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China Department of Physics and Electronic Information Huaibei Normal UniversityHuaibei 235000China

The synthesis of high-value multi-carbon products through the electrochemical reduction of carbon monoxide(COER) is one of the promising avenues for carbon utilization and energy storage,in which searching for efficient electrocatalysts that exhibit moderate CO intermediate binding strength and low kinetic barrier for C-C coupling is a key ***,by means of comprehensive density functional theory(DFT) computations,we theoretically designed three synergistic coupling catalysts by co-doping transition metal(TM=Fe,Co and Ni) and boron(B) into the two-dimensional black phosphorene(BP),namely TMB@BP for COER to C_(2) *** computations and ab initio molecular dynamics simulations reveal the good stability and high feasibility of these proposed TM-B@BP catalysts for practical applications and future experimental *** interestingly,high-value ethylene(C_(2)H_(4)),ethane(C_(2)H_(6)) and ethanol(C_(2)H_(5)OH) products can be obtained on these three designed electrocatalysts with ultra-small limiting potentials(-0.20~-0.41 V) and low kinetic energy barriers of C-C coupling(0.52~0.91 eV).Meanwhile,the competitive one-carbon(C_(1)) products and hydrogen evolution reaction can also be effectively *** promising activity and selectivity of these three designed electrocatalysts render them ideal candidates for CO electroreduction,thus providing a cost-effective opportunity to achieve a sustainable production of high value C_(2) chemicals and fuels.

关键词： CO reduction Electrocatalysis multi-carbon products Density functional theory 2D black phosphorene

Synergistic regulation of hydrophobicity and basicity for copper hydroxide-derived copper to promote the CO_(2)electroreduction reaction

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carbon Energy 2023年第6期5卷 72-81页

作者： Limin Zhou Chenghang Li Jing-Jing Lv Wei Wang Shaojun Zhu Jun Li Yifei Yuan Zheng-Jun Wang Qingcheng Zhang Huile Jin Shun Wang Wenzhou Key Lab of Advanced Energy Storage and Conversion Zhejiang Province Key Lab of Leather EngineeringCollege of Chemistry and Materials EngineeringWenzhou UniversityWenzhouZhejiangChina Zhejiang Engineering Research Center for Electrochemical Energy Materials and Devices Institute of New Materials and Industrial TechnologiesWenzhou UniversityWenzhouZhejiangChina

A simple method was proposed to activate alkaline Cu(OH)_(2)with an acidic ionomer,Nafion,to regulate its surface microenvironment,including hydrophobicity and local *** particular,the direct complete neutralization reaction between Cu(OH)_(2)and Nafion in aqueous solution induces the exposing of vast anions which can exclude the in-situ-formed hydroxides and raise the local ***,the optimal Nafionactivated Cu(OH)_(2)-derived Cu can efficiently suppress the hydrogen evolution reaction(HER)and improve the selectivity for multi-carbon products in the CO_(2)electroreduction reaction(eCO_(2)RR).The H2 Faradaic efficiency(FE)decreased to 11%at a current density of 300 mA/cm2(−0.76 V ***)in a flow cell,while the bare one with H2 had an FE of 40%.The total eCO_(2)RR FE reaches as high as 83%,along with an evidently increased C2H4 FE of 44%as compared with the bare one(24%),and good stability(8000 s),surpassing that of most of the reported Cu(OH)_(2)-derived *** experimental and theoretical results both show that the strong hydrophobicity and high local basicity jointly boosted the eCO_(2)RR as acquired by felicitously introducing ionomer on the Cu(OH)_(2)-derived Cu surface.

关键词： CO_(2)electroreduction reaction Cu(OH)_(2)@Nafion flow cell ionomers multi-carbon products

Hydrophobic 1-octadecanethiol functionalized copper catalyst promotes robust high-current CO_(2) gas-diffusion electrolysis

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Nano Research 2022年第2期15卷 1393-1398页

作者： Liangyao Xue Xuefeng Wu Yuanwei Liu Beibei Xu Xuelu Wang Sheng Dai Pengfei Liu Huagui Yang Key Laboratory for Ultrafine Materials of Ministry of Education Shanghai Engineering Research Center of Hierarchical NanomaterialsSchool of Materials Science and EngineeringEast China University of Science and TechnologyShanghai 200237China Physics Department and Shanghai Key Laboratory of Magnetic Resonance School of Physics and Materials ScienceEast China Normal UniversityShanghai 200062China Key Laboratory for Advanced Materials and Feringa Nobel Prize Scientist Joint Research Center Institute of Fine ChemicalsSchool oj Chemistry and Molecular EngineeringEast China University of Science and Technology130 Meilong RoadShanghai 200237China

The electrocatalytic reduction of CO_(2) presents a promising strategy in addressing environmental and energy *** progress has been achieved via CO_(2) gas diffusion electrolysis,to react at high selectivity and high ***,the gas diffusion layer(GDL)of the gas diffusion electrode(GDE)still suffers from low tolerance and limited active ***,the hydrophobic 1-octadecanethiol molecular was functionalized over the Cu catalyst layer of the GDE,which simultaneously stabilizes the GDL and exposes abundant active solid-liquid-gas three-phase *** resultant GDE exhibits multi-carbon(C_(2+))product selectivity over faradaic efficiency(FE)of 70.0%in the range of 100 to 800 mA·cm^(-2),with the peak FE^(c2+)of 85.2%at 800 mA·cm^(-2).Notably,the strengthened GDE could continuously drive high-current electrolysis for more than 100 h without *** work opens a new way to improve CO_(2) gas diffusion electrolysis via surface molecular engineering.

关键词： CO_(2)reduction reaction gas diffusion electrolysis multi-carbon products molecular engineering hydrophobicity