Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates.

Nature Communications
Wang GaoQing Jiang

Abstract

Adsorption is essential for many processes on surfaces; therefore, an accurate prediction of adsorption properties is demanded from both fundamental and technological points of view. Particularly, identifying the intrinsic determinants of adsorption energy has been a long-term goal in surface science. Herein, we propose a predictive model for quantitative determination of the adsorption energies of small molecules on metallic materials and oxides, by using a linear combination of the valence and electronegativity of surface atoms and the coordination of active sites, with the corresponding prefactors determined by the valence of adsorbates. This model quantifies the effect of the intrinsic properties of adsorbates and substrates on adsorbate-substrate bonding, derives naturally the well-known adsorption-energy scaling relations, and accounts for the efficiency and limitation of engineering the adsorption energy and reaction energy. All involved parameters are predictable and thus allow the rapid rational design of materials with optimal adsorption properties.

References

Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Feb 19, 2002·Chemical Reviews·W. A. BrownD. A. King
Oct 27, 2004·Nature Materials·Jeff Greeley, Manos Mavrikakis
Jun 16, 2005·Proceedings of the National Academy of Sciences of the United States of America·Christian Joachim, Mark A Ratner
Apr 1, 2009·Nature Chemistry·J K NørskovC H Christensen
Feb 13, 2008·Journal of Physics. Condensed Matter : an Institute of Physics Journal·G JonesJ K Nørskov
Jul 29, 2011·Physical Chemistry Chemical Physics : PCCP·Federico Calle-VallejoJan Rossmeisl
Dec 8, 2011·Physical Chemistry Chemical Physics : PCCP·Egill SkúlasonJens K Nørskov
Dec 14, 2011·Angewandte Chemie·Jens S HummelshøjJens K Nørskov
Jan 29, 2014·Physical Chemistry Chemical Physics : PCCP·Chuan ShiJens K Nørskov
Oct 15, 2014·Journal of the American Chemical Society·Hongjiao LiFederico Calle-Vallejo
Oct 10, 2015·Science·Federico Calle-VallejoAliaksandr S Bandarenka
Jan 2, 2016·The Journal of Physical Chemistry Letters·Xianfeng MaHongliang Xin
Feb 6, 2017·Physical Review Letters·Xianfeng Ma, Hongliang Xin
May 23, 2017·Nature Communications·Xinyan LiuJens K Nørskov
Jan 20, 2018·Physical Chemistry Chemical Physics : PCCP·Joseph H MontoyaAleksandra Vojvodic

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Citations

Apr 3, 2021·ACS Applied Materials & Interfaces·Guokui ZhengLiang Chen
Jul 1, 2021·Nanoscale·Anastasia ChouprikAndrei Zenkevich
Sep 30, 2021·Angewandte Chemie·Bin Wang, Fuxiang Zhang

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