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Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes
Su, Hai-Yan1; Sun, Keju2; Wang, Wei-Qi1; Zeng, Zhenhua1; Calle-Vallejo, Federico3; Li, Wei-Xue1,4
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
2016-12-15
DOI10.1021/acs.jpclett.6b02430
7期:24页:5302-5306
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
类目[WOS]Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
关键词[WOS]HETEROGENEOUS CATALYSIS ; COORDINATION NUMBERS ; SOLID CATALYSTS ; TRANSITION ; PLATINUM ; SURFACES ; DISSOCIATION ; DESCRIPTOR ; OXIDES ; BOND
英文摘要Adsorption energy scaling relations are widely used for the design of catalytic materials. To date, only linear scaling relations are known in which the slopes are positive. Considering the adsorption energies of F, O, N, C, and B on transition metals, we show here that scaling relations with negative slopes also exist between certain adsorbates. The origin of such unconventional scaling relations is analyzed in terms of common descriptors such as d-band center, work function, number of outer electrons, electronic charge on the adsorbates, integrated crystal orbital overlap populations, and crystal orbital Hamilton populations. Conventional scaling relations are formed between adsorbates such as F, O, N, and C, which create ionic-like bonds with surfaces. Conversely, anomalous scaling relations are established between those and covalently bound adsorbates such as B. This widens the theory of adsorption energy scaling relations and opens new avenues in physical chemistry and catalysis, for instance, in direct borohydride fuel cells.
语种英语
WOS记录号WOS:000390087000054
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/151828
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Yanshan Univ, Coll Environm & Chem Engn, Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China
3.Leiden Univ, Leiden Inst Chem, Einsteinweg 55, NL-2333 CC Leiden, Netherlands
4.Univ Sci & Technol China, Coll Chem & Mat Sci, Hefei Natl Lab Phys Sci Microscale, iChEM,CAS Ctr Excellence Nanosci, Hefei 230026, Peoples R China
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GB/T 7714
Su, Hai-Yan,Sun, Keju,Wang, Wei-Qi,et al. Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2016,7(24):5302-5306.
APA Su, Hai-Yan,Sun, Keju,Wang, Wei-Qi,Zeng, Zhenhua,Calle-Vallejo, Federico,&Li, Wei-Xue.(2016).Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,7(24),5302-5306.
MLA Su, Hai-Yan,et al."Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7.24(2016):5302-5306.
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