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CO、N_2O和NH_3在(Cu,N)/TiO_2(001)表面吸附的第一性原理研究 被引量:1
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作者 王霞 杨晓红 +1 位作者 李修刚 薛希仕 《中山大学学报(自然科学版)》 CAS CSCD 北大核心 2015年第4期87-92,共6页
基于(Cu,N)共掺杂Ti O2(001)表面最稳定结构,采用第一性原理计算了有毒气体CO、NO和NH3在上述表面不同原子位的吸附,通过吸附能的比较得出了最佳吸附位置及吸附结构;通过对吸附后原子态密度的计算,分析了气体的最佳化学吸附的物理机制... 基于(Cu,N)共掺杂Ti O2(001)表面最稳定结构,采用第一性原理计算了有毒气体CO、NO和NH3在上述表面不同原子位的吸附,通过吸附能的比较得出了最佳吸附位置及吸附结构;通过对吸附后原子态密度的计算,分析了气体的最佳化学吸附的物理机制。最后,文章还将计算结果与其在其它表面状态下的前人结果进行了对比。 展开更多
关键词 锐钛矿TiO2(001) 吸附能 第一性原理 (Cu n)掺杂
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Self-assembled three-dimensional carbon networks with accessorial Lewis base sites and variational electron characteristics as efficient oxygen reduction reaction catalysts for alkaline metal-air batteries
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作者 Qiyu Wang Zhian Zhang +3 位作者 Mengran Wang Jie Li Jing Fang Yanqing Lai 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 北大核心 2018年第7期1210-1218,共9页
Heteroatom-doped carbon has been demonstrated to be one of the most promising non-noble metal catalysts with high catalytic activity and stability through the modification of the electronic and geometric structures.In... Heteroatom-doped carbon has been demonstrated to be one of the most promising non-noble metal catalysts with high catalytic activity and stability through the modification of the electronic and geometric structures.In this study,we develop a novel solvent method to prepare interconnected N,S co-doped three-dimensional(3D)carbon networks with tunable nanopores derived from an asso-ciated complex based on melamine and sodium dodecylbenzene sulfonate(SDBS).After the intro-duction of silica templates and calcination,the catalyst exhibits 3D networks with interconnected 50-nm pores and partial graphitization.With the increase of the number of Lewis base sites caused by the N doping and change of the carbon charge and spin densities caused by the S doping,the designed N,S co-doped catalyst exhibits a similar electrochemical activity to that of the commercial 20-wt%Pt/C as an oxygen reduction reaction catalyst.In addition,in an aluminum-air battery,the proposed catalyst even outperforms the commercial 5-wt%Pt/C catalyst.Both interconnected porous structures and synergistic effects of N and S contribute to the superior catalytic perfor-mance.This study paves the way for the synthesis of various other N-doped and co-doped carbon materials as efficient catalysts in electrochemical energy applications. 展开更多
关键词 Carbon networks n S co-doped Lewis base sites Charge and spin densities Oxygen reduction reaction Alkaline metal-air batteries
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(Cu+N)共掺杂锐钛矿相TiO_2(001)面和(101)面电子结构的第一性原理计算 被引量:1
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作者 张琳 蔡琳琳 +2 位作者 任俊峰 原晓波 胡贵超 《中国科学:物理学、力学、天文学》 CSCD 北大核心 2016年第3期74-82,共9页
采用基于密度泛函理论的第一性原理方法研究了3d过渡元素Cu掺杂及(Cu+N)共掺杂于锐钛矿相TiO_2(001)面和(101)面的电子性质,给出了不同掺杂形式形成能、能带结构、态密度及电荷分布的变化,得出了(Cu+N)共掺杂时最稳定的结构.通过计算Cu... 采用基于密度泛函理论的第一性原理方法研究了3d过渡元素Cu掺杂及(Cu+N)共掺杂于锐钛矿相TiO_2(001)面和(101)面的电子性质,给出了不同掺杂形式形成能、能带结构、态密度及电荷分布的变化,得出了(Cu+N)共掺杂时最稳定的结构.通过计算Cu表层吸附、表层和次表层替位掺杂以及晶体间隙掺杂的形成能,发现Cu掺杂更易发生在TiO_2(001)面的空穴位,此时N偏向于在水平方向上的O位发生替位掺杂.计算结果表明(Cu+N)共掺杂后Cu-3d与O-2p,N-2p及Ti-3d轨道上的电子发生p-d杂化效应,引发O-2p,N-2p态发生劈裂使得价带范围扩大,Ti-3d态下移且发生劈裂形成新的导带底,并且禁带中产生了新的电子态,禁带宽度减小,同时(Cu+N)施主受主杂质对的出现可以有效防止电子空穴对的复合,提高了TiO_2的光催化活性. 展开更多
关键词 锐钛矿相TIO2 密度泛函理论 (Cu+n)掺杂 电子结构
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A carbon material doped with both porous FeO_(x) and N as an efficient catalyst for oxygen reduction reactions
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作者 GAO Jian WANG Xin-yao +4 位作者 MENG Ling-xin YIN Zhen MA Na TAN Xiao-yao ZHANG Peng 《新型炭材料(中英文)》 SCIE EI CAS 2024年第6期1202-1212,共11页
To replace precious metal oxygen reduction reaction(ORR)electrocatalysts,many transition metals and N-doped car-bon composites have been proposed in the last decade resulting in their rapid development as promising no... To replace precious metal oxygen reduction reaction(ORR)electrocatalysts,many transition metals and N-doped car-bon composites have been proposed in the last decade resulting in their rapid development as promising non-precious metal catalysts.We used Ketjenblack carbon as the precursor and mixed it with a polymeric ionic liquid(PIL)of[Hvim]NO_(3) and Fe(NO_(3))_(3),which was thermally calcined at 900℃ to produce a porous FeO_(x),N co-doped carbon material denoted FeO_(x)-N/C.Because the PIL of[Hvim]NO_(3) strongly combines with and disperses Fe^(3+)ions,and NO_(3)−is thermally pyrolyzed to form the porous structure,the FeO_(x)-N/C catalyst has a high electrocatalytic activity for the ORR in both 0.1 mol L^(−1) KOH and 0.5 mol L^(−1) H_(2)SO_(4) electrolytes.It was used as the catalyst to assemble a zinc-air battery,which had a peak power density of 185 mW·cm^(−2).Its superior electrocatalytic activity,wide pH range,and easy preparation make FeO_(x)-N/C a promising electrocatalyst for fuel cells and metal-air batteries. 展开更多
关键词 Oxygen reduction reaction Ionic liquid Porous carbon Electrocatalysis FeOx n co-doping
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Fabrication of N,S co-doped porous carbon nanofibers as anode material for sodium-ion batteries with high performance
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作者 LIU Shipeng YE Tingjuan +1 位作者 SUN Zhonghui GUAN Hongyu 《分子科学学报》 CAS 2024年第4期371-376,共6页
The N,S co-doped porous carbon nanofibers were fabricated by the carbonization of[Zn_(2)(tdc)_(2)(MA)]n MOFs/polyacrylonitrile nanofibers composite,which was produced by the electrospinning technology.The electrochemi... The N,S co-doped porous carbon nanofibers were fabricated by the carbonization of[Zn_(2)(tdc)_(2)(MA)]n MOFs/polyacrylonitrile nanofibers composite,which was produced by the electrospinning technology.The electrochemical results show that the N,S co-doped porous carbon nanofibers can achieve capacity of 201.2 mAh·g^(-1)at the current density of 0.05 A·g^(-1).Furthermore,the reversible capacity still has 161.3 mAh·g^(-1)even at a high current density of 1 A·g^(-1)after 600 cycles.The superior electrochemical performance shows that the N,S co-doped porous carbon nanofibers electrode material can be used as an ideal anode material for sodium-ion batteries. 展开更多
关键词 sodium-ion battery ELECTROSPInnInG [Zn_(2)(tdc)_(2)(MA)]nMOFs n S co-doped porous carbon nanofibers
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