Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS2 Surface: A First Principles Study

Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS2 Surface: A First Principles Study

Adsorbates coverage plays a crucial role in a catalysis reaction. In hydrodeoxygenation (HDO), which involves high hydrogen pressure, hydrogen coverage on the surface may affect the adsorption of other adsorbates. The HDO is used in green diesel technology to produce clean and renewable energy from...

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Veröffentlicht in:ACS omega 2023-02, Vol.8 (7), p.6523-6529
Hauptverfasser: Masan, Samuel E. P. P., Rusydi, Febdian, Prabowo, Wahyu A. E., Elisandro, Daniel, Mark-Lee, Wun F., Karim, Nabila A., Saputro, Adhitya G.
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container_end_page 6529
container_issue 7
container_start_page 6523
container_title ACS omega
container_volume 8
creator Masan, Samuel E. P. P.
Rusydi, Febdian
Prabowo, Wahyu A. E.
Elisandro, Daniel
Mark-Lee, Wun F.
Karim, Nabila A.
Saputro, Adhitya G.
description Adsorbates coverage plays a crucial role in a catalysis reaction. In hydrodeoxygenation (HDO), which involves high hydrogen pressure, hydrogen coverage on the surface may affect the adsorption of other adsorbates. The HDO is used in green diesel technology to produce clean and renewable energy from organic compounds. This motivates us to study the hydrogen coverage effect on methyl formate adsorption on MoS2 as a model case of the actual HDO. We calculate the methyl formate adsorption energy as a function of hydrogen coverage using density functional theory (DFT) and then comprehensively analyze the physical origin of the results. We find that methyl formate can have several adsorption modes on the surface. The increased hydrogen coverage can stabilize or destabilize these adsorption modes. However, finally, it leads to convergence at high hydrogen coverage. We extrapolated the trend further and concluded that some adsorption modes might not exist at high hydrogen coverage, while others remain.
doi_str_mv 10.1021/acsomega.2c06888
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title Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS2 Surface: A First Principles Study
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