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Catalysts 2019, 9(1), 84;

Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4

1,†,* , 2,* and 3
College of Chemistry, Sichuan University, Chengdu 610064, China
William G. Lowrie Department of Chemical and Biomolecular Engineering, The Ohio State University, 151 West Woodruff Avenue, Columbus, OH 43210, USA
Department of Power Engineering, North China Electric Power University, Baoding 071003, China
Current Address: Department of Chemistry and the Institute for Computational and Engineering Sciences, The University of Texas at Austin, 105 E. 24th Street, Stop A5300, Austin, TX 78712, USA.
Authors to whom correspondence should be addressed.
Received: 27 December 2018 / Revised: 9 January 2019 / Accepted: 11 January 2019 / Published: 14 January 2019
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To estimate the reaction free energies of the hydrogen evolution reaction (HER) on under-coordinated metallic sites, density function theory (DFT) calculations are usually employed to calculate the hydrogen adsorption energy with an “only-one-hydrogen-adsorption” model, assuming that adsorption with one hydrogen is the most thermodynamically favorable situation during catalysis. In this brief report, we show that on many single atom sites, adsorption of more than one hydrogen is sometimes even more thermodynamically favorable, with the presence of two or three hydrogens resulting in lower adsorption energies. These interesting non-monotonic trends indicate that modeling HER and other hydrogen-related reactions on under-coordinated sites should also consider the numbers of hydrogen being adsorbed at the same site, otherwise the results could deviate from real experimental situations. View Full-Text
Keywords: hydrogen; non-monotonic trends; single atom; adsorption; catalysis; graphitic carbon nitrite (g-C3N4) hydrogen; non-monotonic trends; single atom; adsorption; catalysis; graphitic carbon nitrite (g-C3N4)

Figure 1

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Li, H.; Zhang, Z.; Liu, Z. Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4. Catalysts 2019, 9, 84.

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