Dual-site oxygen reduction reaction mechanism on con4 and con2 embedded graphene: theoretical insights
文献类型：期刊论文
| 作者 | Sun, Xiaoxu1,3; Li, Kai1; Yin, Cong2; Wang, Ying1; Jiao, Menggai1,3; He, Feng1,3; Bai, Xiaowan1; Tang, Hao2; Wu, Zhijian1 |
| 刊名 | Carbon
 |
| 出版日期 | 2016-11-01 |
| 卷号 | 108页码:541-550 |
| ISSN号 | 0008-6223 |
| DOI | 10.1016/j.carbon.2016.07.051 |
| 通讯作者 | Tang, hao(tanghao@dongfang.com) ; Wu, zhijian(zjwu@ciac.ac.cn) |
| 英文摘要 | As one of the potential candidates of electrocatalysts, non-precious transition metal and nitrogen embedded graphene has attracted extensive attention in recent years. deep understanding of the oxygen reduction reaction (orr) mechanism including the specific active sites and reaction pathways will contribute to the further enhancement of their catalytic activity. in this work, density functional study is conducted on the orr process of con2 and con4 embedded graphene in acid medium. the calculated formation energy shows that both con2 and con4 embedded graphenes are thermodynamically stable configurations. on the con4 site, the reaction pathway to form hooh is the most favorable pathway. however, con4 site does not promote complete orr and hooh is the final product. meanwhile, for con2 embedded graphene, the reaction pathway of hooh dissociation is also the most favorable pathway and the energy barrier is 0.58 ev in the rate-determining step. this implies that con2 site serves as the second site for the complete orr on the conx embedded graphene. therefore, the hooh formed on the con4 site can be dissociated on the con2 site, leading to a dual-site 2 x 2e(-) orr mechanism. finally, the effect of different electrode potentials on the orr is discussed. (c) 2016 elsevier ltd. all rights reserved. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; CATALYTIC-ACTIVITY ; PYROLYZED PORPHYRINS ; FUEL-CELLS ; ELECTROCATALYSTS ; NITROGEN ; CARBON ; FE |
| WOS研究方向 | Chemistry ; Materials Science |
| WOS类目 | Chemistry, Physical ; Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000382246300057 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2375648 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Tang, Hao; Wu, Zhijian |
| 作者单位 | 1.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China 2.Cent Acad Dongfang Elect Corp, Energy Convers R&D Ctr, Chengdu 611731, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Xiaoxu,Li, Kai,Yin, Cong,et al. Dual-site oxygen reduction reaction mechanism on con4 and con2 embedded graphene: theoretical insights[J]. Carbon,2016,108:541-550. |
| APA | Sun, Xiaoxu.,Li, Kai.,Yin, Cong.,Wang, Ying.,Jiao, Menggai.,...&Wu, Zhijian.(2016).Dual-site oxygen reduction reaction mechanism on con4 and con2 embedded graphene: theoretical insights.Carbon,108,541-550. |
| MLA | Sun, Xiaoxu,et al."Dual-site oxygen reduction reaction mechanism on con4 and con2 embedded graphene: theoretical insights".Carbon 108(2016):541-550. |
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来源：中国科学院大学
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