Hagg carbide surfaces induced pt morphological changes: a theoretical insight
文献类型：期刊论文
| 作者 | He, Yurong1,2,3; Zhao, Peng1,2,3; Guo, Wenping2; Yang, Yong1,2; Huo, Chun-Fang2; Li, Yong-Wang1,2; Wen, Xiao-Dong1,2 |
| 刊名 | Catalysis science & technology
 |
| 出版日期 | 2016 |
| 卷号 | 6期号:17页码:6726-6738 |
| ISSN号 | 2044-4753 |
| DOI | 10.1039/c6cy00764c |
| 通讯作者 | Huo, chun-fang(huochun-fang@synfuelschina.com.cn) ; Li, yong-wang(ywl@sxicc.ac.cn) ; Wen, xiao-dong(wxd@sxicc.ac.cn) |
| 英文摘要 | Comprehensive spin-polarized density functional theory (dft) combined with ab initio molecular dynamic (aimd) simulations have been performed to explore the structures, energies, and diffusion behavior of platinum on fe5c2 surfaces with importance in fischer-tropsch (f-t) catalysis. the results indicate that the morphology of the pt promoter on hagg carbide highly depends on the surface structure of the fe5c2. the fe5c2(111) surface shows a stronger pt affinity than the fe5c2(100) surface, while the fe5c2(100) surface has stronger pt-n aggregation ability. under the realistic iron-based f-t reaction conditions, the adsorbed pt atoms can diffuse easily, and tend to aggregate following the line-band-layer mode on fe5c2(100). while on the fe5c2(111) surface, the adsorbed pt atoms prefer sitting on the most stable sites, and form dispersed structures rather than aggregated structures until the coverage of pt is above 2/7 (the surface atom ratio of pt to fe). in addition, the three-dimensional structures are not favored on both surfaces because of the stronger fe-pt interaction over the pt-pt bonding. the adsorbed pt atoms possess negative charges and the stronger electron transfer is observed on the fe5c2(100) surface, especially at the low coverage. |
| WOS关键词 | FISCHER-TROPSCH SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; IRON-BASED CATALYSTS ; ELASTIC BAND METHOD ; AU-C INTERACTIONS ; WAVE BASIS-SET ; PT-N ; MOSSBAUER-SPECTROSCOPY ; CHARGE POLARIZATION |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000382025300029 |
| 出版者 | ROYAL SOC CHEMISTRY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2376366 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huo, Chun-Fang; Li, Yong-Wang; Wen, Xiao-Dong |
| 作者单位 | 1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China 2.Synfuels China Co Ltd, Natl Energy Ctr Coal Liquids, Beijing 101400, Peoples R China 3.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | He, Yurong,Zhao, Peng,Guo, Wenping,et al. Hagg carbide surfaces induced pt morphological changes: a theoretical insight[J]. Catalysis science & technology,2016,6(17):6726-6738. |
| APA | He, Yurong.,Zhao, Peng.,Guo, Wenping.,Yang, Yong.,Huo, Chun-Fang.,...&Wen, Xiao-Dong.(2016).Hagg carbide surfaces induced pt morphological changes: a theoretical insight.Catalysis science & technology,6(17),6726-6738. |
| MLA | He, Yurong,et al."Hagg carbide surfaces induced pt morphological changes: a theoretical insight".Catalysis science & technology 6.17(2016):6726-6738. |
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来源：中国科学院大学
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