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The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation

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Abstract

As a neurotoxic and corrosive gas pollutant, H2S is unhealthy for all creatures and limits the development of the industry. By first-principles calculation, the adsorption behaviors of H2S gas on the original graphdiyne (GDY), non-metallic atoms decorated GDY, and metal atoms decorated GDY were initially studied. The adsorption configuration, adsorption energy, and charge transfer between H2S and GDY were calculated in detail. The electron density and the partial density of states (PDOS) were also examined. The results show that there is only weak physical adsorption between the original GDY, non-metallic atoms decorated GDY, and H2S gas molecules, so GDY and non-metallic atoms decorated GDY cannot be directly used to adsorb H2S gas. The adsorption of H2S gas on GDY decorated with metal atoms (Cu, Ti, and V) was significantly enhanced, and the adsorption in this condition belongs to chemical adsorption. They can be used as H2S gas adsorbing materials. In addition, the dissociation of H2S on transition metal atoms decorated GDY was further investigated. The results show that H2S in one of the five configurations dissociates on V-decorated GDY directly. Cu- and Ti-decorated GDY can be used as substrates for the dissociation of H2S. The energy barriers in this process are 1.605 eV and 0.360 eV, respectively. It is hoped that the research results in this work can provide insights into the development of H2S gas adsorbing and dissociating materials based on transition metal atoms decorated GDY.

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Funding

This work was financially supported by the National Natural Science Foundation of China (52102017), Joint funds of Henan Provincial Science and Technology Research and Development plan (222301420038), the Henan Postdoctoral Foundation (2020SZZ02), and the Fundamental Research Funds for the Universities of Henan Province (NSFRF220410 and NSFRF220419).

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Authors and Affiliations

  1. School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, 454003, China

    Yifei Wang, Junkai Wang, Tianqi Wang & Haixin Qi

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  1. Yifei Wang
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  2. Junkai Wang
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  3. Tianqi Wang
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  4. Haixin Qi
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Contributions

Yifei Wang: analyzed the data and wrote manuscript. Junkai Wang: calculation and developed the idea for the study and theoretical guidance. Tianqi Wang: drew a graphical abstract. Haixin Qi: writing — review and editing.

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Correspondence to Junkai Wang.

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Wang, Y., Wang, J., Wang, T. et al. The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation. J Mol Model 28, 384 (2022). https://doi.org/10.1007/s00894-022-05375-6

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