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Ga-N共同掺杂CoP催化氨硼烷制氢机理的理论研究
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作者 覃海川 陈晓 李来才 《原子与分子物理学报》 北大核心 2024年第5期17-21,共5页
本文通过密度泛函理论(DFT),计算研究了金属原子Ga和非金属原子N共同掺杂磷化钴(CoP)作为催化剂催化氨硼烷(NH_(3) BH_(3))的脱氢过程.在这里,我们设计了四条可行的反应路径,并且计算了每条路径中间体过渡态的能量.通过研究结果得出结论... 本文通过密度泛函理论(DFT),计算研究了金属原子Ga和非金属原子N共同掺杂磷化钴(CoP)作为催化剂催化氨硼烷(NH_(3) BH_(3))的脱氢过程.在这里,我们设计了四条可行的反应路径,并且计算了每条路径中间体过渡态的能量.通过研究结果得出结论,路径Ⅱ为最优反应路径.这将为金属和非金属共同掺杂CoP催化NH_(3) BH_(3)脱氢反应提供一定的理论基础. 展开更多
关键词 密度泛函理论 NH_(3)BH_(3) ga-n双掺杂cop 脱氢反应
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Molten Salts Strategy for the Synthesis of CoP Nanoparticles Entrapped,N,P co-Doped Mesoporous Carbons as Electrocatalysts for Hydrogen Evolution 被引量:1
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作者 XU Jing MIAO Sijia +3 位作者 TANG Duihai ZHANG Wenting ZHAO Zhen QIAO Zhen-An 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2022年第1期237-242,共6页
Amolten salt process was developed to prepare CoP nanoparticles(NPs) embedded, N,P co-doped carbons with the combination of hand milling and high temperature carbonization. The characterization results implied that th... Amolten salt process was developed to prepare CoP nanoparticles(NPs) embedded, N,P co-doped carbons with the combination of hand milling and high temperature carbonization. The characterization results implied that the as-prepared samples possessed mesoporous structures. Moreover, the mass ratios of the precursors affected the crystalline structures and the porosities of the final electrocatalysts. The as-prepared catalysts exhibited excellent electrocatalytic performances towards hydrogen evolution reaction(HER) under acidic and alkaline conditions. The as-prepared samples were designed as GxMyCoz, where x, y and z meant the amounts of glucose, melamine and CoCl2, respectively. The optimum sample of G6.0M2.0Co5.0 showed the best HER property with a low onset overpotential and a small Tafel slope, as well as excellent electrocatalytic stability. 展开更多
关键词 cop nanoparticle MESOPORE N P co-doped carbon Hydrogen evolution reaction Molten salt
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