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氧化石墨烯负载的Pt单原子催化硼胺烷水解机理的理论研究(英文) 被引量:1
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作者 吴红 罗其全 +2 位作者 张瑞奇 张文华 杨金龙 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2018年第5期641-648,735,共9页
本文研究了氧化石墨烯负载Pt单原子(Pti/Gr-O)催化硼胺烷(NH3BH3)全水解反应机理,即一分子的NH3BH3生成三分子的氢气(H2)的过程.在水解路径中,首先吸附的硼胺烷连续断裂两个B-H键生成第一分子的H2.接着,一个H2O分子与*BHNH3基团(*表示... 本文研究了氧化石墨烯负载Pt单原子(Pti/Gr-O)催化硼胺烷(NH3BH3)全水解反应机理,即一分子的NH3BH3生成三分子的氢气(H2)的过程.在水解路径中,首先吸附的硼胺烷连续断裂两个B-H键生成第一分子的H2.接着,一个H2O分子与*BHNH3基团(*表示吸附态)反应生成*BH(H2O)NH3,其中伸长的O-H键断裂后形成*BH(OH)NH3.然后,第二个H2O与*BH(OH)NH3反应生成*BH(OH)(H2O)NH3,在指向Pti/Gr-O表面的O-H断裂后,生成BH(OH)2NH3并脱附到水溶液中.两个水分子脱氢产生的两个H原子脱附生成第二个H2分子,且Pti/Gr-O催化剂恢复.脱附后的BH(OH)2NH3在水溶液中水解生成第三个H2分子.纵观整个水解反应,H2O分子和*BHNH3基团的结合是反应速控步,其反应能垒是16.1kcal/mol.因此,Pti/Gr-O有希望成为室温催化NH3BH3全水解催化剂. 展开更多
关键词 密度泛函理论 单原子催化 PT 氧化石墨烯 硼胺烷水解
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Cobalt nanoparticle decorated N-doped carbons derived from a cobalt covalent organic framework for oxygen electrochemistry 被引量:2
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作者 rui-qi zhang Ang Ma +3 位作者 Xiang Liang Li-Min Zhao Hui Zhao Zhong-Yong Yuan 《Frontiers of Chemical Science and Engineering》 SCIE EI CSCD 2021年第6期1550-1560,共11页
The low cost and highly efficient construction of electrocatalysts has attracted significant attention owing to the use of clean and sustainable energy technologies.In this work,cobalt nanoparticle decorated N-doped c... The low cost and highly efficient construction of electrocatalysts has attracted significant attention owing to the use of clean and sustainable energy technologies.In this work,cobalt nanoparticle decorated N-doped carbons(Co@NC)are synthesized by the pyrolysis of a cobalt covalent organic framework under an inert atmosphere.The Co@NC demonstrates improved electrocatalytic capabilities compared to N-doped carbon without the addition of Co nanoparticles,indicating the important role of cobalt.The well-dispersed active sites(Co-Nx)and the synergistic effect between the carbon matrix and Co nanoparticles greatly enhance the electrocatalytic activity for the oxygen reduction reaction.In addition,the Co content has a significant effect on the catalytic activity.The resulting Co@NC-0.86 exhibits a superb electrocatalytic activity for the oxygen reduction reaction in an alkaline electrolyte in terms of the onset potential(0.90 V),half-wave potential(0.80 V)and the limiting current density(4.84 mA·cm^(−2)),and a high selectivity,as well as a strong methanol tolerance and superior durability,these results are comparable to those of the Pt/C catalyst.Furthermore,the superior bifunctional activity of Co@NC-0.86 was also confirmed in a home-built Zn-air battery,signifying the possibility for application in electrode materials and in current energy conversion and storage devices. 展开更多
关键词 cobalt embedment N-doped carbons covalent organic framework oxygen reduction Zn-air battery
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Big Data Modeling and Analysis of Microblog Ecosystem 被引量:6
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作者 Hua-Ping zhang rui-qi zhang +1 位作者 Yan-Ping Zhao Bao-Jun Ma 《International Journal of Automation and computing》 EI CSCD 2014年第2期119-127,共9页
Recent progress of Web 2.0 applications has witnessed the rapid development of microblog in China, which has already been one of the most important ways for online communications, especially on sharing information. Th... Recent progress of Web 2.0 applications has witnessed the rapid development of microblog in China, which has already been one of the most important ways for online communications, especially on sharing information. This paper tries to make an in-depth investigation on the big data modeling and analysis of microblog ecosystem in China by using a real dataset containing over17 million records of SinaWeibo users. First, we present the detailed geography, gender, authentication, education and age analysis of microblog users in this dataset. Then we conduct the numerical features distribution analysis, propose the user influence formula and calculate the influences for different kinds of microblog users. Finally, user content intention analysis is performed to reveal users most concerns in their daily life. 展开更多
关键词 Microblog mining user activity pattern user personalization user intention microblog ecosystem.
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