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Design principle of single-atom catalysts for sulfur reduction reaction—interplay between coordination patterns and transition metals

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Science China Materials 2024年第10期67卷 3215-3224页

作者： Wentao Zhang Gaoshang Zhang Zhaotian Xie Xinming Zhang Jiabin Ma Ziyao Gao Kuang Yu Lele Peng Tsinghua Shenzhen International Graduate School Tsinghua UniversityShenzhen 518055China School of Materials Science and Engineering Tsinghua UniversityBeijing 100084China

The polysulfide shuttling effect is the primary bottleneck restricting the industrial application of Li-S batteries,and the electrocatalytic sulfur reduction reaction(SRR)has emerged as an effective ***-based singleatom catalysts(SACs),which promotes SRR,show great potential in inhibiting the shuttling effect of ***,the optimization and rational design of such catalysts requires a deep understanding to the fundamental SRR mechanism and remains highly *** this work,we construct a comprehensive database of carbon-based SACs,covering different coordination patterns,heteroatoms,and transition *** SRR activities are determined using density functional theory calculations,revealing a synergistic effect between the p orbital of the heteroatom and the d orbital of the transition *** interplay underscores the critical importance of the coordination environment for SRR under the ortho-P_(2)C_(2)*** of the transition metal type,the ortho-P_(2)C_(2)coordination pattern significantly enhances the SRR performance of SACs,surpassing the widely reported N_(3)C_(1)and N_(4)coordinated graphene-based ***,heteroatoms with ortho-P_(2)C_(2)may exhibit SRR *** a word,by using this comprehensive dataset and data-driven framework,we propose a promising novel class of coordination structure(ortho-P_(2)C_(2)structure)and neglected design principle.

关键词： single-atom catalysts ortho-P doped structure abinitio calculations machine learning sulfur reduction reaction

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Tandem Co–O dual sites on halloysite with promoted reaction kinetics for sulfur reduction

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Journal of Energy Chemistry 2022年第12期75卷 486-493,I0013页

作者： Qiang Zhang Yinyin Qian Ji-Jun Zou Ruijie Gao Huaming Yang Engineering Research Center of Nano-Geomaterials of Ministry of Education China University of GeosciencesWuhan 430074HubeiChina Hunan Key Laboratory of Mineral Materials and Application School of Minerals Processing and BioengineeringCentral South UniversityChangsha 410083HunanChina Faculty of Materials Science and Chemistry China University of GeosciencesWuhan 430074HubeiChina Key Laboratory for Green Chemical Technology of the Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China Key Laboratory of Functional Geomaterials in China Nonmetallic Minerals Industry China University of GeosciencesWuhan 430074HubeiChina

Facilitating sulfur reduction reaction(SRR)is a promising pathway to tackle the polysulfide shuttle effect and enhance the electrochemical performance of lithium-sulfur(Li-S)*** with a solo active site can reduce a reaction barrier of a certain transition-intermediate,but the linear scaling relationship between multi-intermediates still obstructs overall ***,we construct tandem Co–O dual sites with accelerating SRR kinetics by loading highly dispersed cobalt sulfide clusters on *** catalyst features Co with upshifted d-orbital and O with downshifted p-orbital,which cooperatively adsorb long-chain polysulfide and dissociate an S–S bond,thus achieving both optimal adsorption–desorption strength and reduced conversion energy barrier of multi-intermediates in *** Li-S coin batteries using the electrocatalyst endows a high specific capacity of 1224.3 m Ah g^(-1)at 0.2 C after 200cycles,and enhances cycling stability with a low-capacity decay rate of 0.03%per cycle at 1 C after1000 ***,the strategy of the tandem Co–O dual sites is further verified in a practical Li-S pouch battery that realizes 1014.1 m Ah g^(-1)for 100 cycles,which opens up a novel avenue for designing electrocatalysts to accelerate multi-step reactions.

关键词： sulfur reduction reaction Dual catalytic site Orbit Li-S battery

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Constructing Abnormal Step-Scheme Nano-Heterointerfaces as sulfur Electrocatalysts with Desirable Electron Confinement for Practical Li-S Battery

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Renewables 2024年第1期2卷 61-72页

作者： Dan Luo Hedong Chen Guihua Liu Yihang Nie Tingzhou Yang Qianyi Ma Xiaoyong Lai Jingde Li Yi Cui Xin Wang Yongguang Zhang Zhongwei Chen Department of Chemical Engineering Waterloo Institute for NanotechnologyUniversity of WaterlooWaterlooOntario N2L 3G1 State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023 Power Battery and Systems Research Center Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023 School of Electronics and Information Engineering South China Normal UniversityFoshan 528225 School of Chemical Engineering and Technology Hebei University of TechnologyTianjin 300130 South China Academy of Advanced Optoelectronics&International Academy of Optoelectronics at Zhaoqing South China Normal UniversityGuangdong 510006 State Key Laboratory of High-Efficiency Coal Utilization and Green Chemical Engineering Ningxia UniversityYinchuan 750021 Vacuum Interconnected Nanotech Workstation(Nano-X) Suzhou Institute of Nano-Tech and Nano-BionicsChinese Academy of SciencesSuzhouJiangsu 215123

Heterostructured sulfur electrocatalysts have long been heralded as an effective approach to settle the issues of the shuttle effect and sluggish reaction kinetics of lithium polysulfides(LiPSs)in lithium-sulfur(Li-S)***,the limited active sites on the interface of the heterostructure offer unsatisfactory LiPSs conversion capability,rendering sluggish reaction ***,we have designed abnormal step-scheme nano-heterointerfaces,containing P-N,N-semimetal,and P-semimetal heterostructures as sulfur electrocatalysts to regulate the LiPSs catalytic conversion behavior,which demonstrates efficient catalytic activity and robust structural *** excellent electron-confinement contributed by the step-scheme barrier endows the electron gathering at the nano-heterointerfaces,conferring high selectivity and durability of electrocatalyst for an accelerated sulfur reduction *** unique robust structure design further bestows the sulfur composite with favored ion/mass transportation within the *** to these structural features,the Li-S cell delivers excellent performance under high areal capacity over 7 mAh cm^(−2) and lean electrolyte/sulfur ratio below 2.5μL mg^(−1),decent rate capability up to 8 C,remarkable cyclic stability over 500 cycles,and satisfactory energy density of 386.3 Wh kg^(−1) in a 7.5 Ah pouch *** nano-heterointerface structure design strategy endows a sulfur cathode with superior LiPSs catalytic activity,opening new insights into high-performance Li-S batteries.

关键词： lithium-sulfur batteries lithium polysulfides nano-heterointerface sulfur reduction reaction catalytic active sites

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