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Theoretical study on water adsorption and dissociation on the nickel surfaces

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Abstract

Using density functional theory methods, H2O dissociation was investigated on the Ni(111), Ni(100), and Ni(110) surfaces. H and O atom as well as OH species adsorb stably at the high coordination sites. While on the Ni(110) surface, the OH species prefers at the twofold short bridge site because the adsorption on the fourfold hollow site is less feasible due to the increased distances between the nickel atoms. The amount of charge transfer is related to the adsorption stability. The more charge transfer, the more stable the adsorption. The charge transfer decreases in the order of O > OH > H. H2O molecule adsorbs at the top site in a configuration parallel to the surface. The final products are different for H2O dissociation due to the different mechanisms. On the Ni(111) surface, the final product is the O atom. On the Ni(100) and Ni(110) surfaces, the most abundant species are OH and H, but the reaction mechanisms were different. It is not necessary to linear BEP relationship for a given reaction on different surfaces. These results could provide fundamental insights into water behaviors and a favorable theoretical basis for further understanding and research on the interaction between water and metal surfaces.

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Funding

This work was supported by the National Natural Science Foundation of China (No. 21803052), and Natural science foundation of Shandong province (No. ZR2018LB017). The grants are gratefully acknowledged.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People’s Republic of China

    Xuejie Hou, Lingxi Qi, Wenzuo Li, Jin Zhao & Shaoli Liu

Authors
  1. Xuejie Hou
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  2. Lingxi Qi
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  3. Wenzuo Li
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  4. Jin Zhao
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  5. Shaoli Liu
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Contributions

Xuejie Hou: formal analysis, investigation, writing original draft; Lingxi Qi: data curation and editing; Wenzuo Li: conceptualization, supervision; Jin Zhao: methodology, visualization; Shaoli Liu: review, editing, and modification.

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Correspondence to Wenzuo Li or Shaoli Liu.

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Hou, X., Qi, L., Li, W. et al. Theoretical study on water adsorption and dissociation on the nickel surfaces. J Mol Model 27, 36 (2021). https://doi.org/10.1007/s00894-020-04662-4

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  • DOI: https://doi.org/10.1007/s00894-020-04662-4

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