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A comparison of water–gas shift reaction on ZnO \(\left(10\overline{1 }0\right)\) surface and 6Cu cluster deposited over ZnO \(\left(10\overline{1 }0\right)\) surface using density functional theory studies

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Abstract

This work has presented a calculated study of the water–gas shift reaction (WGSR) performing on the models of ZnO \(\left(10\overline{1 }0\right)\) only and six-atomic copper cluster deposited on the ZnO surfaces (6Cu/ZnO) using density functional theory (DFT). The most stable configurations of ZnO and 6Cu/ZnO surfaces were found and used for the mechanism calculations of WGSR. The carboxyl mechanism of WGSR was proposed to find the reaction pathway. Based on this pathway, WGSR occurred at the elementary reaction of COOH intermediate formation as the rate-controlling step on 6Cu/ZnO surface, and the elementary reaction of H–H association as the rate-controlling step on ZnO surface, in which the highest activation energies were calculated as 1.05 eV and 1.56 eV for 6Cu/ZnO and ZnO surfaces, respectively. These calculations indicated that the 6Cu/ZnO was more favorable and more effective than ZnO as a catalyst for WGSR. In addition, the nature of bonds of CO and H2O adsorption on ZnO and 6Cu/ZnO surfaces was also analyzed using the local density of states (LDOS) and electron density difference (EDD) methods.

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Data availability

The data used to support the findings of this study are available from the corresponding author upon request.

Code availability

Vienna ab initio Simulation Package (VASP) program.

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Acknowledgements

We are also grateful to the National Center of High-Performance Computing (NCHC) for donating computer time and facilities.

Funding

This work was financed by the Industrial University of Ho Chi Minh City in the project with the core of contractual 21/1H06.

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Authors and Affiliations

  1. Faculty of Chemical Engineering, Industrial University of Ho Chi Minh City, Ho Chi Minh City, Vietnam

    Vo Thanh Cong, Nguyen Van Son, Do Quy Diem & Son Quynh Thai Pham

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  1. Vo Thanh Cong
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  2. Nguyen Van Son
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  3. Do Quy Diem
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  4. Son Quynh Thai Pham
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Contributions

Dr. Vo Thanh Cong: supervision, conceptualization, methodology, software, data analyses, writing the original draft, review and editing. Dr. Nguyen Van Son: review and editing. Dr. Do Quy Diem: review and editing. Dr. Son Quynh Thai Pham: supervision, data analyses, writing, finishing the final manuscript, review and editing.

Corresponding authors

Correspondence to Vo Thanh Cong or Son Quynh Thai Pham.

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Cong, V.T., Van Son, N., Diem, D.Q. et al. A comparison of water–gas shift reaction on ZnO \(\left(10\overline{1 }0\right)\) surface and 6Cu cluster deposited over ZnO \(\left(10\overline{1 }0\right)\) surface using density functional theory studies. J Mol Model 28, 84 (2022). https://doi.org/10.1007/s00894-022-05057-3

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