Theoretical investigation on the catalytic oxidation mechanism of formaldehyde (HCHO) by oxygen (O2) over co-embedded sulfur vacant MOS2 monolayer

การศึกษาเชิงทฤษฎีเกี่ยวกับกลไกการเกิดปฏิกิริยาออกซิเดชันของฟอร์มาลดีไฮด์ (HCHO) โดยใช้ ออกซิเจน (O2) บนตัวเร่งปฏิกิริยาโมลิบดีนัมไดซัลไฟด์แบบชั้นเดียวที่เจือด้วยอะตอมโคบอลต์

Name: Thanadol Jitwatanasirikul

LCSH: \Formaldehyde -- Oxidation

Classification :.LCCS: QD

Abstract: In this work, a theoretical study was conducted for the catalytic oxidation of formaldehyde (HCHO) by a recently synthesized single atomic catalyst (SAC) on a cobalt atom-doped single-layer molybdenum disulfide catalyst in sulfur vacancy site Co𝑆�𝑣�-MoS 2), using density functional theory calculation. The calculations demonstrate that the Co atom is strongly anchored at the S vacancy site of the MoS2 monolayer forming a SAC without metal clustering. From the study of the preliminary reaction stage, it was found that the HCHO oxidation occurs through two possible catalytic pathways; 1) a consecutive path: HCHO dehydrogenation (HCHO → H2 + CO) followed by CO oxidation (CO+ O2 → 2CO2), and 2) a co-adsorption path: HCHO oxidation by O2 (HCHO + O2 → H2O + CO2). It was also found that catalystsin this study also had a better ability to activate carbon-hydrogen bonds than previous studies have reported. The results of kinetics and thermodynamic analyses show that formaldehyde decomposition reactions can be easily initiated via the dominant coadsorption pathway. The Arrhenius activation energy is only 0.45 eV and has a constant rate of 298.15 K is 4.97 x 105 s-1.In addition, micro-kinetic models were also studied by considering the production rate and the optimum reaction temperature. HCHO oxidation through the co-adsorption mechanism exhibit a better reactivity compared to the continuous sequential reaction mechanism. Therefore, cobalt monoatomic catalysts doped on molybdenum disulfide (Co𝑆�𝑣�-MoS2) are highly efficient catalysts for use in HCHO catalytic oxidation reactions under low temperature conditions.

Ubon Ratchathani University. The Office of Academic Resources

Address: UBON RATCHATHANI

Email: library@ubu.ac.th

Name: Siriporn Jungsuttiwong

Role: Advisor

Created: 2021

Modified: 2567-09-29

Issued: 2024-09-29

วิทยานิพนธ์/Thesis

application/pdf

CallNumber: QD T367 2021

eng

DegreeName: Master of Science

Level: Master's Degree

Descipline: Major in Chemistry

Grantor: Ubon Ratchathani University

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