@article{e5986211a94f460781d53429895f7ad4,
title = "Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS2 Surface: A First Principles Study",
abstract = "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.",
author = "Masan, {Samuel E.P.P.} and Febdian Rusydi and Prabowo, {Wahyu A.E.} and Daniel Elisandro and Mark-Lee, {Wun F.} and Karim, {Nabila A.} and Saputro, {Adhitya G.}",
note = "Funding Information: All Quantum ESPRESSO calculations were performed in “Riven”, the computational facility at the Research Center for Quantum Engineering Design, Universitas Airlangga. The authors thank Prof. Yoshitada Morikawa (Osaka University, Japan) for insightful and valuable discussions. S.E.P.P.M. thanks the Ministry of Education, Culture, Sports, Science, and Technology, Japan, for the Scholarship. S.E.P.P.M. thanks Rizka N. Fadilla (Osaka University, Japan) for the insightful discussions. Funding Information: All Quantum ESPRESSO calculations were performed in “Riven”, the computational facility at the Research Center for Quantum Engineering Design, Universitas Airlangga. The authors thank Prof. Yoshitada Morikawa (Osaka University, Japan) for insightful and valuable discussions. S.E.P.P.M. thanks the Ministry of Education, Culture, Sports, Science, and Technology, Japan, for the Scholarship. S.E.P.P.M. thanks Rizka N. Fadilla (Osaka University, Japan) for the insightful discussions. This research is funded by “SATU Joint Research Scheme Universitas Airlangga Tahun 2021” number 1296/UN3.15/PT/2021. Funding Information: This research is funded by “SATU Joint Research Scheme Universitas Airlangga Tahun 2021” number 1296/UN3.15/PT/2021. Publisher Copyright: {\textcopyright} 2023 The Authors. Published by American Chemical Society.",
year = "2023",
month = feb,
day = "21",
doi = "10.1021/acsomega.2c06888",
language = "English",
volume = "8",
pages = "6523--6529",
journal = "ACS Omega",
issn = "2470-1343",
publisher = "American Chemical Society",
number = "7",
}
