BEP relations for N2 dissociation over stepped transition metal and alloy surfaces

Physical Chemistry Chemical Physics : PCCP
Ture R MunterJ K Nørskov

Abstract

We present density functional theory (DFT) calculations for N2 dissociation on stepped face-centred cubic (211) surface slabs. By using the same crystal structure, the same adsorption site for atomic nitrogen, and the same transition-state bond length of N2 over a range of pure metal surfaces, a perfectly linear Brønsted-Evans-Polanyi (BEP) relation between the transition-state potential energy and the dissociative chemisorption energy is obtained. The perfect BEP relation, which extends over 12 eV in chemisorption energy, suggests that the manifestation of BEP relations for surface reactions is a general electronic structure effect, and that geometric effects are responsible for the scatter which is normally observed around the BEP line. The BEP relation is also shown to be valid for both surface and bulk alloys. The scatter is, however, larger than for the pure elements. This can be understood as a larger geometrical variance. To analyze the accuracy of the DFT calculations a detailed convergence study is performed for several adsorbates on stepped hexagonal close-packed and face-centred cubic Ru slabs.

References

Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Aug 23, 2001·Journal of the American Chemical Society·C J JacobsenJ K Nørskov
Feb 1, 2005·Science·K HonkalaJ K Nørskov

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Citations

Sep 27, 2008·Chemical Society Reviews·Jens K NørskovClaus H Christensen
May 10, 2013·The Journal of Chemical Physics·Wei Guo, Dionisios G Vlachos
May 23, 2017·Nature Communications·Xinyan LiuJens K Nørskov
Jan 6, 2017·Physical Chemistry Chemical Physics : PCCP·Ming YanChun-Ran Chang
Sep 8, 2010·Physical Chemistry Chemical Physics : PCCP·Anmin CaoGötz Veser
Jun 16, 2017·Chemical Science·Jianping XiaoXinhe Bao
Jan 11, 2021·Journal of Molecular Modeling·Xuejie HouShaoli Liu
May 5, 2021·Journal of Molecular Modeling·Xuejie HouShaoli Liu
Jul 10, 2021·The Journal of Physical Chemistry Letters·Bin LiuPeter Pfromm
Dec 17, 2014·Journal of the American Chemical Society·Jianping XiaoXinhe Bao
Oct 24, 2018·Journal of the American Chemical Society·Fei ChangPing Chen
Oct 15, 2021·Chemical Society Reviews·Yingping PangZongping Shao

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