Masan Samuel E P P, Rusydi Febdian, Prabowo Wahyu A E, Elisandro Daniel, Mark-Lee Wun F, Karim Nabila A, Saputro Adhitya G
Department of Precision Engineering, Graduate School of Engineering, Osaka University, 565-0871 Osaka, Japan.
Research Center for Quantum Engineering Design, Faculty of Science and Technology, Universitas Airlangga, 60115 Surabaya, Indonesia.
ACS Omega. 2023 Feb 13;8(7):6523-6529. doi: 10.1021/acsomega.2c06888. eCollection 2023 Feb 21.
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 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.
吸附质覆盖度在催化反应中起着至关重要的作用。在涉及高氢气压力的加氢脱氧（HDO）过程中，表面上的氢覆盖度可能会影响其他吸附质的吸附。HDO被用于绿色柴油技术中，以从有机化合物中生产清洁和可再生能源。这促使我们研究氢覆盖度对甲酸甲酯在MoS上吸附的影响，以此作为实际HDO的一个模型案例。我们使用密度泛函理论（DFT）计算了甲酸甲酯吸附能随氢覆盖度的变化，然后全面分析了结果的物理成因。我们发现甲酸甲酯在表面可以有几种吸附模式。氢覆盖度的增加可以使这些吸附模式稳定或不稳定。然而，最终在高氢覆盖度下会趋于一致。我们进一步推断了这种趋势，并得出结论：在高氢覆盖度下，一些吸附模式可能不存在，而其他模式仍然存在。
