Removal of H<sub>2</sub>S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study

Mudchimo, Tanabat; Kamchompoo, Suparada; Injongkol, Yuwanda; Rattanawan, Rattanawalee; Kungwan, Nawee; Jungsuttiwong, Siriporn

doi:10.1039/d0cp02480e

Cited by 6 publications

(4 citation statements)

References 74 publications

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“…Carbon-based nanomaterials, such as graphene (GN), graphyne, and heteroatom-doped carbon materials have been widely adopted as supports for SACs. [166][167][168] There has been a myriad of studies showing that the metal atoms doped carbon-based supports can realize significantly enhanced the reaction activities for removal of H 2 S. [52,[169][170][171][172] However, there are a few reviews works about the interaction between H 2 S and single atom supported catalyst from a theoretical perspective. Thus, in this review, we summarized three directions of removal of H 2 S on different single atom doped carbon-based supports: (i) Heteroatom (nitrogen, oxygen, sulfur, phosphor) doped GN carriers, (ii) Graphitic carbon nitride carriers, (iii) Mesoporous carbon nanotube carriers.…”

Section: Carbon-based Supports Sacsmentioning

confidence: 99%

“…Carbon‐based nanomaterials, such as graphene (GN), graphyne, and heteroatom‐doped carbon materials have been widely adopted as supports for SACs [166–168] . There has been a myriad of studies showing that the metal atoms doped carbon‐based supports can realize significantly enhanced the reaction activities for removal of H 2 S [52,169–172] . However, there are a few reviews works about the interaction between H 2 S and single atom supported catalyst from a theoretical perspective.…”

Section: Single‐atom Catalystmentioning

confidence: 99%

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Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion

Liu,

Li,

et al. 2024

ChemPhysChem

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Catalytic conversion of hydrogen sulfide (H2S) plays a vital role in environmental protection and safety production. In this review, recent theoretical advances for catalytic conversion of H2S are systemically summarized. Firstly, different mechanisms of catalytic conversion of H2S are elucidated. Secondly, theoretical studies of catalytic conversion of H2S on surfaces of metals, metal compounds, and single‐atom catalysts are systematically reviewed. In the meantime, various strategies which have been adopted to improve the catalytic performance of catalysts in the catalytic conversion of H2S are also reviewed, mainly including facet morphology control, doped heteroatoms, metal deposition, and defective engineering. Finally, new directions of catalytic conversion of H2S are proposed and potential strategies to further promote conversion of H2S are also suggested: including SACs, double atom catalysts (DACs), single cluster catalysts (SCCs), frustrated Lewis pairs (FLPs), etc. The present comprehensive review can provide an insight for the future development of new catalysts for the catalytic conversion of H2S.

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Section: Carbon-based Supports Sacsmentioning

confidence: 99%

Section: Single‐atom Catalystmentioning

confidence: 99%

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion

Liu,

Li,

et al. 2024

ChemPhysChem

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“…Sulfur poisoning widely occurred in catalysts, especially in hydrogen production. Produced hydrogen may contain sulfur from the conversion of fossil fuels and waste gas reformation. − The mechanism of sulfur poisoning is that sulfuric compounds are absorbed on the catalytic surface and compete with the active site, which leads to lower catalytic activity . SO 2 contains a strong deactivation effect by adsorption on the catalysts under 150 °C to noble metals, except Pt .…”

Section: Challenges In the Chc Processmentioning

confidence: 99%

Review of Catalysts, Substrates, and Fabrication Methods in Catalytic Hydrogen Combustion with Further Challenges and Applications

Yuan,

Zhao,

Wang

et al. 2024

Energy Fuels

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Hydrogen energy as a clean energy source has been widely studied in recent years. Catalytic hydrogen combustion (CHC) can be used to reduce nitrogen oxide emissions and improve safety by burning hydrogen at a lower temperature. This review analyzes the effect of the hetero/homogeneous reaction mechanism, typical catalyst types (noble metal catalysts, metal oxide catalysts, and perovskite oxides), and support materials (zirconium dioxide, titanium dioxide, anodic aluminum oxide, γ-alumina, and silicon carbide) of CHC. The fabrication methods for CHC catalysts, such as impregnation, chemical vapor deposition, physical vapor deposition, combustion, sol–gel, hydrothermal treatment, and additive manufacturing, are reviewed. A series of challenges in CHC include water poisoning, sulfur poisoning, and durability. Water poisoning was broadly studied, but durability and sulfur poisoning are limitedly explored. The applications of CHC involved power and heat generations. Power generation is depicted as gas turbines and portable power generation, and heat generation is presented as heater and cooking stoves. Moreover, CHC is further applied in safety devices for nuclear power plants and confined spaces. Eventually, research gaps and future direction of the CHC process are concerned and summarized.

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“…It is interesting that tetravalent metal ions improve the catalytic performance of zeolites by means of isomorphous substitution into the tetrahedral sites of zeolite. ,− The local coordinated environment around the metal-incorporated site has a great influence on the structure and acidity of zeolite and hence on the catalytic performance. − For example, Curet-Arana et al reported that the incorporation of Sn into BEC and BEA frameworks results in more structural distortion than that of Ti and Ge . If the relationships between the structural properties (e.g., acidity, cell volume, band gap, etc.)…”

Section: Introductionmentioning

confidence: 99%

Comparative First-Principles Study on Tetravalent Ion-Incorporated MTW-Type Zeolites

Jin

Zhang

et al. 2023

J. Phys. Chem. C

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The density functional theory (DFT) with dispersion correction was used to study the tetravalent metal (Ti, Zr, Ge, Sn)-incorporated MTW-type (Mobil-TWelve) zeolites that are usually denoted as ZSM-12 (Zeolite Socony Mobil-twelve). Their stability, Lewis acidity, and structural properties were analyzed with periodic models. The calculated substitution energies indicate that Ti and Zr are more easily incorporated into MTW than Ge and Sn. The most stable substitution energies of four elements correlate with their covalent radii (R 2 = 0.95), implying that the thermodynamics of incorporation process could be designed by covalent radii. Incorporations of a tetravalent metal result in the variation of cell volume due to their larger covalent radii; significantly, there is a good correlation between substitution energies and cell volume, indicating that the stability could be judged by the cell volume from accessible characterization. The Lewis acidity is measured by ammonia adsorption as follows: Sn-MTW > Zr-MTW > Ti-MTW > Ge-MTW. This finding provides the basis of theoretical Lewis acidity and agrees with previous experiments. In addition, the structural deformation has a great influence on the zeolitic stability, proved by two correlations: (1) relative mean square deviation of [MO4] and substitution energy of Ti-, Ge-, and Sn-MTW and (2) root-mean-square error of [MSi4] and substitution energy of Zr-MTW. Our work provides the theoretical basis for the preparation and Lewis acidity of tetravalent metal-incorporated MTW-type zeolitic catalysts.

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Removal of H₂S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study

Abstract: The Hydrogen Sulfide (H2S) leads to corrosion in transport lines and poisoning of many catalysts. Meanwhile, the H2S as inexhaustible potential source of hydrogen is very valuable chemical reagent and...

Cited by 6 publications

References 74 publications

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion

Review of Catalysts, Substrates, and Fabrication Methods in Catalytic Hydrogen Combustion with Further Challenges and Applications

Comparative First-Principles Study on Tetravalent Ion-Incorporated MTW-Type Zeolites

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Removal of H2S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study

Abstract: The Hydrogen Sulfide (H2S) leads to corrosion in transport lines and poisoning of many catalysts. Meanwhile, the H2S as inexhaustible potential source of hydrogen is very valuable chemical reagent and...

Cited by 6 publications

References 74 publications

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion

Review of Catalysts, Substrates, and Fabrication Methods in Catalytic Hydrogen Combustion with Further Challenges and Applications

Comparative First-Principles Study on Tetravalent Ion-Incorporated MTW-Type Zeolites

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Product

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Removal of H₂S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion