Dataset Information

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.

SUBMITTER: Masan SEPP

PROVIDER: S-EPMC9948192 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature

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Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS<sub>2</sub> Surface: A First Principles Study.

Masan Samuel E P P SEPP Rusydi Febdian F Prabowo Wahyu A E WAE Elisandro Daniel D Mark-Lee Wun F WF Karim Nabila A NA Saputro Adhitya G AG

ACS omega 20230213 7

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 MoS<sub>2</sub> as a model case of the actual HDO. We calculate the methyl formate adsorption ...[more]

PMID: 36844535

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Project description:The space within the interlayer of 2-dimensional (2D) nanosheets provides new and intriguing confined environments for molecular interactions. However, atomic level understanding of the adsorption mechanism of CO2 confined within the interlayer of 2D nanosheets is still limited. Herein, we present a comparative study of the adsorption mechanisms of CO2 confined within graphene-molybdenum disulfide (MoS2) nanosheets using density functional theory (DFT). A comprehensive analysis of CO2 adsorption energies (E AE) at various interlayer spacings of different multilayer structures comprising graphene/graphene (GrapheneB) and MoS2/MoS2 (MoS2B) bilayers as well as graphene/MoS2 (GMoS2) and MoS2/graphene (MoS2G) hybrids is performed to obtain the most stable adsorption configurations. It was found that 7.5 Å and 8.5 Å interlayer spacings are the most stable conformations for CO2 adsorption on the bilayer and hybrid structures, respectively. Adsorption energies of the multilayer structures decreased in the following trend: MoS2B > GrapheneB > MoS2G > GMoS2. By incorporating van der Waals (vdW) interactions between the CO2 molecule and the surfaces, we find that CO2 binds more strongly on these multilayer structures. Furthermore, there is a slight discrepancy in the binding energies of CO2 adsorption on the heterostructures (GMoS2, MoS2G) due to the modality of the atom arrangement (C-Mo-S-O and Mo-S-O-C) in both structures, indicating that conformational anisotropy determines to a certain degree its CO2 adsorption energy. Meanwhile, Bader charge analysis shows that the interaction between CO2 and these surfaces causes charge transfer and redistributions. By contrast, the density of states (DOS) plots show that CO2 physisorption does not have a substantial effect on the electronic properties of graphene and MoS2. In summary, the results obtained in this study could serve as useful guidance in the preparation of graphene-MoS2 nanosheets for the improved adsorption efficiency of CO2.

Dataset Information

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

Publications

Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS<sub>2</sub> Surface: A First Principles Study.

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

Publications

Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS<sub>2</sub> Surface: A First Principles Study.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

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