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基于第一性原理的锂空气电池Si掺杂MoS_(2)正极催化氧还原反应机理研究 被引量:1
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作者 王金朋 薛志超 +3 位作者 马颖 李洁 刘思丹 孙红 《材料导报》 EI CAS CSCD 北大核心 2021年第10期10001-10007,共7页
研究碱性条件下Si掺杂单层MoS_(2)表面的氧还原反应(ORR)机理,为设计高效的双电解液锂空气电池催化剂提供理论指导。通过第一性原理计算,分析n(n=1~3)个Si原子掺杂单层MoS_(2)表面的ORR性能。结果表明,Si掺杂单层MoS_(2)表面有很好的稳... 研究碱性条件下Si掺杂单层MoS_(2)表面的氧还原反应(ORR)机理,为设计高效的双电解液锂空气电池催化剂提供理论指导。通过第一性原理计算,分析n(n=1~3)个Si原子掺杂单层MoS_(2)表面的ORR性能。结果表明,Si掺杂单层MoS_(2)表面有很好的稳定性,掺杂后会在禁带中引入杂质态,使其表面活性增强。与原始单层MoS_(2)相比,Si掺杂极大增强了MoS_(2)对O_(2)的还原能力。在单Si原子及双Si原子掺杂的表面,H_(2)O分子的最大解离能垒(0.85 eV、0.78 eV)表明氧还原反应可在室温下进行。在三Si原子掺杂的表面,反应自发进行而无需任何的能垒。但单Si原子掺杂对OH基团有很强的吸附能力,不利于ORR的持续进行。而随着掺杂原子数量的增加,三Si原子掺杂的表面对OH基团的吸附能会极大降低。研究表明三Si原子掺杂的MoS_(2)会是一种新型的ORR催化剂。 展开更多
关键词 锂空气电池 单层二硫化钼 硅掺杂 氧还原反应机理 第一性原理
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基于同步辐射的直接硼氢化钠燃料电池中阴极催化剂的原位测试装置
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作者 王娟 秦海英 +5 位作者 刘嘉斌 李爱国 张继超 闫帅 何燕 余笑寒 《核技术》 CAS CSCD 北大核心 2013年第2期1-6,共6页
介绍了上海光源硬X射线微聚焦及应用线站的新型原位实验装置,可用于对直接硼氢化钠燃料电池(DBFC)中阴极催化剂进行原位X射线衍射和荧光模式的X射线吸收近边结构测试,为研究阴极催化剂催化氧还原反应(ORR)机理提供实时表征依据。为验证... 介绍了上海光源硬X射线微聚焦及应用线站的新型原位实验装置,可用于对直接硼氢化钠燃料电池(DBFC)中阴极催化剂进行原位X射线衍射和荧光模式的X射线吸收近边结构测试,为研究阴极催化剂催化氧还原反应(ORR)机理提供实时表征依据。为验证本原位装置的可行性,在DBFC(采用聚吡咯修饰的碳载氢氧化钴作为阴极催化剂)工作过程中对催化剂进行原位测试。结果表明,在DBFC放电过程中,催化剂中Co元素的价态和局域结构发生变化,催化反应过程中新相形成。表明该原位实验装置对于DBFC中阴极催化剂催化ORR机理的研究是可行的。 展开更多
关键词 原位实验装置 直接硼氢化钠燃料电池 氧还原反应机理
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Recent progress in production and usage of hydrogen peroxide 被引量:11
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作者 Shunichi Fukuzumi Yong-Min Lee Wonwoo Nam 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2021年第8期1241-1252,共12页
Hydrogen peroxide has attracted increasing interest as an environmentally benign and green oxidant that can also be used as a solar fuel in fuel cells.This review focuses on recent progress in production of hydrogen p... Hydrogen peroxide has attracted increasing interest as an environmentally benign and green oxidant that can also be used as a solar fuel in fuel cells.This review focuses on recent progress in production of hydrogen peroxide by solar-light-driven oxidation of water by dioxygen and its usage as a green oxidant and fuel.The photocatalytic production of hydrogen peroxide is made possible by combining the e^(-)and 4e-oxidation of water with the e^(-)reduction of dioxygen using solar energy.The catalytic control of the selectivity of the e^(-)vs.4e-oxidation of water is discussed together with the selectivity of the e^(-)vs.4e-reduction of dioxygen.The combination of the photocatalytic e^(-)oxidation of water and the e^(-)reduction of dioxygen provides the best efficiency because both processes afford hydrogen peroxide.The solar-light-driven hydrogen peroxide production by oxidation of water and by reduction of dioxygen is combined with the catalytic oxidation of substrates with hydrogen peroxides,in which dioxygen is used as the greenest oxidant. 展开更多
关键词 Hydrogen peroxide production Water oxidation Dioxygen reduction Photocatalytic oxygenation Reaction kinetics and mechanism
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Electrodeposited PtNi nanoparticles towards oxygen reduction reaction:A study on nucleation and growth mechanism 被引量:1
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作者 Lutian Zhao Yangge Guo +4 位作者 Cehuang Fu Liuxuan Luo Guanghua Wei Shuiyun Shen Junliang Zhang 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2021年第11期2068-2077,共10页
In this work,highly monodispersed Pt-Ni alloy nanoparticles were directly deposited on carbon substrate through a facile electrodeposition strategy in the solvent system of N,N-dimethylformamide(DMF).A series of carbo... In this work,highly monodispersed Pt-Ni alloy nanoparticles were directly deposited on carbon substrate through a facile electrodeposition strategy in the solvent system of N,N-dimethylformamide(DMF).A series of carbon supported Pt-Ni alloy electrocatalysts were synthesized under different applied electrode potentials.Among all as-obtained samples,the Pt-Ni/C electrocatalyst deposited at-1.73 V exhibits the optimal specific activity up to 1.850 mA cm^(-2)at 0.9 V vs.RHE,which is 6.85 times higher than that of the commercial Pt/C.Comprehensive physiochemical characterizations and computational evaluations via density functional theory were conducted to unveil the nucleation and growth mechanism of PtNi alloy formation.Compared to the aqueous solution,DMF solvent molecule must not be neglected in avoiding particle agglomeration and synthesis of monodispersed nanoparticles.During the alloy co-deposition process,Ni sites produced through the reduction of Ni(Ⅱ)precursor not only facilitates Pt-Ni alloy crystal nucleation but also in favor of further Pt reduction on the Ni-inserted Pt surface.As for the deposition potential,it adjusts the final particle size.This work provides a hopeful extended Pt-based catalyst layer production strategy for proton exchange membrane fuel cells and a new idea for the nucleation and growth mechanism exploration for electrodeposited Pt alloy. 展开更多
关键词 ELECTRODEPOSITION PtNi alloy nanoparticles Oxygen reduction reaction Nucleation and growth mechanism Density functional theory
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