Modulating oxygen vacancies of Fe-doped Ti-based materials with ultrathin nanosheets for enhancing H2S-to-S selective oxidation

Lei, Ganchang; Yao, Zheng; Qu, Jingqi; Chen, Jiaxin; Shen, Lijuan; Zheng, Xiaohai; Wang, Shiping; Cao, Yanning; Zhan, Yingying

doi:10.1016/j.cej.2024.150007

Chemical Engineering Journal

2024

DOI: 10.1016/j.cej.2024.150007

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Modulating oxygen vacancies of Fe-doped Ti-based materials with ultrathin nanosheets for enhancing H2S-to-S selective oxidation

Ganchang Lei,

Zheng Yao,

Jingqi Qu

et al.

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Cited by 2 publications

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Sulfur modified N-doped carbocatalysts promote the selectivity for H2S selective oxidation

Liu,

Zhai,

Zhao

et al. 2025

Applied Catalysis B: Environment and Energy

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Sulfur modified N-doped carbocatalysts promote the selectivity for H2S selective oxidation

Liu,

Zhai,

Zhao

et al. 2025

Applied Catalysis B: Environment and Energy

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Valence Electron and Coordination Structure Guided Metal Active Site Design for Hydrolytic Cleavage of Carbon–Sulfide Double Bonds

Lei,

Lin,

Yan

et al. 2024

ACS Catal.

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The catalytic cleavage of carbon−sulfur (C�S) double bonds on the metal sites without deactivation has aroused great interest in both fundamental catalytic research and industrial chemistry. Herein, activity descriptors are developed via machine learning and density functional theory (DFT) calculations to screen transition-metal single-site catalysts, which quantify the effect of both atomic electronic properties and coordination configuration on the hydrolysis of C�S double bonds. The valence electron number and electronegativity of active sites are found to be well related to C�S activation and sulfur poisoning, where Fe demonstrates high catalytic potential among a series of metal centers. On the other hand, the isolated Fe 1 and Fe 2 sites favor carbonyl sulfide (COS) adsorption and activation, while the COS easily dissociates into *S and *CO on Fe 3 hollow site, thus resulting in the formation of robust Fe−S bonds and catalyst deactivation. As anticipated, the as-designed Fe 1 −N 4 site achieves a COS conversion of ca. 96% at 100 °C, slightly better than the Fe 2 −N 4 site, approximately 8 times higher than that of the Fe/C, which is also better than those of other monatomic catalysts (such as Co-NC, Ni-NC, Sn-NC, and Bi-NC). The combination of in situ characterizations and theoretical calculations suggests that *COS and *H 2 O/*OH have a competitive adsorption relationship on Fe−N 4 sites, and two Fe−N 4 sites can synergistically catalyze the COS hydrolysis through the spilled H and OH.

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Modulating oxygen vacancies of Fe-doped Ti-based materials with ultrathin nanosheets for enhancing H2S-to-S selective oxidation

Cited by 2 publications

References 64 publications

Sulfur modified N-doped carbocatalysts promote the selectivity for H2S selective oxidation

Sulfur modified N-doped carbocatalysts promote the selectivity for H2S selective oxidation

Valence Electron and Coordination Structure Guided Metal Active Site Design for Hydrolytic Cleavage of Carbon–Sulfide Double Bonds

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