Coverage dependent water dissociative adsorption on the clean and o-precovered fe(111) surfaces
文献类型：期刊论文
| 作者 | Liu, Shaoli1,2,3; Tian, Xinxin1,2,3; Wang, Tao4; Wen, Xiaodong1,2; Li, Yong-Wang1,2; Wang, Jianguo1; Jiao, Haijun1,4 |
| 刊名 | Journal of physical chemistry c
 |
| 出版日期 | 2015-05-28 |
| 卷号 | 119期号:21页码:11714-11724 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.5b02297 |
| 通讯作者 | Jiao, haijun(haijun.jiao@catalysis.de) |
| 英文摘要 | Water dissociative adsorption on the clean and o-precovered fe(111) surfaces at different coverage have been studied using the density functional theory method (gga-pbe) and ab initio atomistic thermodynamics. on the clean p(3 x 3) fe(111) surface, surface h, o, oh, and h2o species can migrate easily. considering adsorption and h-bonding, the adsorbed h2o molecules can be dispersed or aggregated in close energies at low coverage, while in different aggregations at high coverage, indicating that the adsorbed h2o molecules might not have defined structures, as observed experimentally. on the o-precovered surface (n(o) = 1-8), the first dissociation step, no + h2o = (n 1)o + 2oh, has a very low barrier and is reversible; and the barriers of the sequential oh dissociation steps, (n 1)o + 2oh = no + h + oh and no + h + oh = (n + 1)o + 2h, are close (0.9-1.2 ev). all of these barriers are coverage independent. for oh and h adsorption at 1/3 ml coverage, surface oh forms a trimer (oh)(3) unit, and surface o forms a regular linear pattern. at one ml coverage, there are three dispersed (oh)(3) units for oh adsorption and three well-ordered parallel lines for o adsorption. the average adsorption energies for oh and o adsorption are coverage independent. desorption temperatures of h2o and h-2 under ultrahigh vacuum conditions are computed. systematic comparison among the fe(110), fe(100), and fe(111) surfaces reveal their intrinsic differences in water dissociative adsorption and provide a basic understanding of water-involved reactions catalyzed by iron and interaction mechanisms of water interaction with metal surfaces. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; IRON SURFACES ; HYDROGEN ADSORPTION ; FUNDAMENTAL-ASPECTS ; SOLID-SURFACES ; BASIS-SET ; FE(100) ; H2O |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS类目 | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000355495600050 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2376690 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Jiao, Haijun |
| 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, Beijing 100049, Peoples R China 4.Univ Rostock, Leibniz Inst Katalyse eV, D-18059 Rostock, Germany |
| 推荐引用方式 GB/T 7714 | Liu, Shaoli,Tian, Xinxin,Wang, Tao,et al. Coverage dependent water dissociative adsorption on the clean and o-precovered fe(111) surfaces[J]. Journal of physical chemistry c,2015,119(21):11714-11724. |
| APA | Liu, Shaoli.,Tian, Xinxin.,Wang, Tao.,Wen, Xiaodong.,Li, Yong-Wang.,...&Jiao, Haijun.(2015).Coverage dependent water dissociative adsorption on the clean and o-precovered fe(111) surfaces.Journal of physical chemistry c,119(21),11714-11724. |
| MLA | Liu, Shaoli,et al."Coverage dependent water dissociative adsorption on the clean and o-precovered fe(111) surfaces".Journal of physical chemistry c 119.21(2015):11714-11724. |
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来源：中国科学院大学
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