The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a dft method
文献类型：期刊论文
| 作者 | Zhang, Xiaoming1; Xia, Zhangxun1; Li, Huanqiao1; Yu, Shansheng2; Wang, Suli1; Sun, Gongquan1 |
| 刊名 | Rsc advances
 |
| 出版日期 | 2019 |
| 卷号 | 9期号:13页码:7086-7093 |
| ISSN号 | 2046-2069 |
| DOI | 10.1039/c9ra00167k |
| 通讯作者 | Wang, suli(suliwang@dicp.ac.cn) ; Sun, gongquan(gqsun@dicp.ac.cn) |
| 英文摘要 | Heteroatom doped graphene as a single-atom catalyst for oxygen reduction reaction (orr) has received extensive attention in recent years. in this paper, the orr activity of defective graphene anchoring single heteroatom (iiia, iva, va, via and viia) was systematically investigated using a dispersion-corrected density functional theory method. for all of the 34 catalysts, 14 of which were further analyzed, and the gibbs free energy of each elementary reaction was calculated. according to the scaling relationship between g(ooh*) and g(oh*), we further analyzed the rate-determining step of the remaining 20 catalysts. the results show that when the orr reaction proceeds in the path o-2 ooh o oh h2o, the reaction energy barriers are lower than 0.8 ev for te-sv, sb-dv, pb-sv, pb-dv, as-sv, as-dv, b-sv, sn-sv and n-sv. our result provides a theoretical basis for further exploration of carbon-based single-atom catalysts for orr. |
| WOS关键词 | ELECTROCATALYTIC ACTIVITY ; FUEL-CELLS ; NITROGEN ; CARBON ; CATALYSTS ; PHOSPHORUS ; BORON ; DENSITY ; IRON |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000462644300005 |
| 出版者 | ROYAL SOC CHEMISTRY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372655 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Wang, Suli; Sun, Gongquan |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, Div Fuel Cells & Battery, Dalian 116023, Peoples R China 2.Jilin Univ, Dept Mat Sci, Changchun 130012, Jilin, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Xiaoming,Xia, Zhangxun,Li, Huanqiao,et al. The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a dft method[J]. Rsc advances,2019,9(13):7086-7093. |
| APA | Zhang, Xiaoming,Xia, Zhangxun,Li, Huanqiao,Yu, Shansheng,Wang, Suli,&Sun, Gongquan.(2019).The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a dft method.Rsc advances,9(13),7086-7093. |
| MLA | Zhang, Xiaoming,et al."The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a dft method".Rsc advances 9.13(2019):7086-7093. |
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来源：大连化学物理研究所
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