Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 24, Pages 5302-5306Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b02430
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Funding
- Natural Science Foundation of China [21273224, 21321002, 21225315, 91421315]
- National Basic Research Program of China [2013CB834603]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDA09030101]
- The Netherlands Organization for Scientific Research (NWO) through Veni project [722.014.009]
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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.
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