Malaysian Journal of Analytical Sciences, Vol 27 No 6 (2023): 1288 - 1299

 

PREPARATION AND COMPUTATIONAL STUDY OF BIMETALLIC COBALT-IRON SUPPORTED ON ALUMINA CATALYST IN CATALYTIC OXIDATIVE DESULFURIZATION

 

(Penyediaan dan Kajian Pengiraan bagi Mangkin Dwilogam Kobalt-Ferum yang Disokong pada Mangkin Alumina dalam Penyahsulfuran Oksida Bermangkin)

 

Maryam Solehah Zulkefli1, Wan Nazwanie Wan Abdullah1*, Nor Atiq Syakila Mohd Nazmi1,

and Fazira Ilyana Abdul Razak2

 

1School of Chemical Sciences, Universiti Sains Malaysia, 11800 Gelugor, Pulau Pinang, Malaysia

2Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM, Johor Bahru, Johor, Malaysia

 

*Corresponding author: wanazwanie@usm.my

 

 

Received: 6 August 2023; Accepted: 28 November 2023; Published:  29 December 2023

 

Abstract

Catalytic oxidative desulfurization (Cat-ODS) is utilized to remove the sulfur content in diesel fuel. Bimetallic catalysts are introduced in the desulfurization process of model diesel fuel, which includes components like n-octane, thiophene (Th), dibenzothiophene (DBT), and 4,6-dimethyldibenzothiophene (4,6-DMDBT). The presence of dopants was confirmed by atomic absorption spectroscopy (AAS) and X-ray fluorescence (XRF). It was found that the addition dopants toward Fe/Al2O3 catalyst significantly increased the selectivity of catalytic performance. Using the optimized condition, 98% sulfur removal was achieved. The catalyst's reproducibility test demonstrated that it could be utilized repeatedly for up to five cycles. In addition, mechanism pathways of bimetallic catalysts, both with and without the presence of catalyst have been thoroughly optimized using density functional theory (DFT).

 

Keywords: desulfurization, catalyst, density functional theory, diesel model, sulfur

 

Abstrak

Penyahsulfuran oksida bermangkin (Cat-ODS) digunakan untuk menyingkir kandungan sulfur dalam bahan api diesel. Mangkin dwilogam diperkenalkan dalam proses penyahsulfuran bahan api diesel model, yang merangkumi komponen seperti n-oktana, thiofen (Th), dibenzothiofen (DBT), dan 4,6-dimetildibenzothiofen (4,6-DMDBT). Kehadiran dopan telah disahkan oleh spektroskopi penyerapan atom (AAS) dan analisis sinar-X pendaflour (XRF). Didapati bahawa penambahan dopan ke arah mangkin Fe/Al2O3 meningkatkan selektiviti prestasi mangkin dengan ketara. Menggunakan keadaan optimum, 98% penyingkiran sulfur telah dicapai. Ujian kebolehulangan mangkin menunjukkan bahawa ia boleh digunakan berulang kali sehingga lima kitaran. Di samping itu, laluan mekanisma mangkin dwilogam, dengan penggunaan mangkin dan tanpa mangkin telah dioptimumkan secara menyeluruh menggunakan teori ketumpatan fungsi (DFT).

 

Kata kunci: penyahsulfuran, mangkin, teori ketumpatan fungsi, model diesel, sulfur

 

 

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