Synergism in thiophene desulfurization and heavy metals control with CaO

IF 4.8 2区化学 Q2 CHEMISTRY, PHYSICAL Applied Catalysis A: General Pub Date : 2025-02-25 Epub Date: 2025-01-04 DOI:10.1016/j.apcata.2025.120100

Shuqi Wang , Zilong Wang , Caiping Ma , Riguang Zhang , Baojun Wang , Lixia Ling

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Abstract

The desulfurization of thiophene and heavy metals control have received widespread attention due to the environmental issues, but their interaction mechanism is unclear. In this work, the role of CaO in thiophene desulfurization and heavy metals control was investigated. The CS bond cleavage is the rate-determining step for thiophene desulfurization with the energy barrier of 218.5 kJ/mol on the CaO surface, and the loading of heavy metal clusters Mn₄, Ni₄, and Cu₄ on the CaO(001) surface exhibit high desulfurization activity with energy barriers of 37.2, 44.2 and 112.1 kJ/mol at 973 K. Moreover, the electronic property analysis indicates that the S atom formed by thiophene desulfurization as the active center promotes heavy metals control comparing to the CaO surface. Furthermore, the mutual promotion effect between thiophene desulfurization and heavy metals control was elucidated. The present study broadens the understanding of treating thiophene and heavy metal pollutants in coal and sludge.

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CaO在噻吩脱硫及重金属控制中的协同作用

噻吩脱硫与重金属治理因环境问题受到广泛关注，但其相互作用机制尚不清楚。本文研究了CaO在噻吩脱硫和重金属控制中的作用。CS键的解理是噻吩脱硫的速率决定步骤，在CaO表面的能垒为218.5 kJ/mol，而在CaO（001）表面负载重金属团簇Mn4、Ni4和Cu4表现出较高的脱硫活性，在973 K下能垒分别为37.2、44.2和112.1 kJ/mol。此外，电子性能分析表明，硫代噻吩脱硫形成的S原子作为活性中心，与CaO表面相比，有利于重金属的控制。进一步阐明了噻吩脱硫与重金属控制之间的相互促进作用。本研究拓宽了对煤和污泥中噻吩和重金属污染物处理的认识。

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来源期刊

Applied Catalysis A: General 化学-环境科学

CiteScore

9.00

自引率

5.50%

发文量

415

审稿时长

24 days

期刊介绍： Applied Catalysis A: General publishes original papers on all aspects of catalysis of basic and practical interest to chemical scientists in both industrial and academic fields, with an emphasis onnew understanding of catalysts and catalytic reactions, new catalytic materials, new techniques, and new processes, especially those that have potential practical implications. Papers that report results of a thorough study or optimization of systems or processes that are well understood, widely studied, or minor variations of known ones are discouraged. Authors should include statements in a separate section "Justification for Publication" of how the manuscript fits the scope of the journal in the cover letter to the editors. Submissions without such justification will be rejected without review.