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More accurate depiction of adsorption energy on transition metals using work function as one additional descriptor

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Abstract

The reaction mechanism and properties of a catalytic process are primarily determined by the interactions between reacting species and catalysts. However, the interactions are often challenging to be experimentally measured, especially for unstable intermediates. Therefore, it is of significant importance to establish an exact relationship between chemical–catalyst interactions and catalyst parameters, which will allow calculation of these interactions and thus advance their mechanistic understanding. Herein we report the description of adsorption energy on transition metals by considering both ionic bonding and covalent bonding contributions and introduce the work function as one additional responsible parameter. We find that the adsorption energy can be more accurately described using a two-dimensional (2D) polynomial model, which shows a significant improvement compared with the current adsorption energy–d-band center linear correlation. We also demonstrate the utilization of this new 2D polynomial model to calculate oxygen binding energy of different transition metals to help understand their catalytic properties in oxygen reduction reactions.

Graphical abstract: More accurate depiction of adsorption energy on transition metals using work function as one additional descriptor

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Publication details

The article was received on 21 Mar 2017, accepted on 05 Apr 2017 and first published on 05 Apr 2017


Article type: Communication
DOI: 10.1039/C7CP01817G
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    More accurate depiction of adsorption energy on transition metals using work function as one additional descriptor

    X. Shen, Y. Pan, B. Liu, J. Yang, J. Zeng and Z. Peng, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01817G

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