Theoretical analysis of selective catalytic oxidation of H2S on Fe-N3 co-doped graphene

Li, Yuan; Yang, Yuyi; Li, Kai; Sun, Xin; Wang, Fei; Hao, Yuejiao; Ning, Ping; Wang, Chi

doi:10.1016/j.mcat.2022.112318

Cited by 4 publications

(2 citation statements)

References 40 publications

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“…[2+1] cyclo-addition is a typical phenomenon that occurs in organo-metallic catalytic systems, oxidation-reduction reactions, and nitrene chemistry. In this work, [2+1] cycloaddition is specifically used in the geometrical optimization of fullerene C-60, as shown in the inset of Figure 5 [26][27][28]. However, 28-atomed graphene (GR-28), armchair nanotube (6,6), and MoS 2 catalysts are geometrically optimized by covalent and noncovalent bonding as indicated in the insets of Figures 2-5 and the entirety of Figures 4-6.…”

Section: Methodsmentioning

confidence: 99%

Drone Delivery of Dehydro-Sulfurization Utilizing Doubly-Charged Negative Ions of Nanoscale Catalysts Inspired by the Biomimicry of Bee Species’ Bio-Catalysis of Pollen Conversion to Organic Honey

2023

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The sulfur dioxide (SO2) compound is a primary environmental pollutant worldwide, whereas elemental sulfur (S) is a global commodity possessing a variety of industrial as well as commercial functions. The chemical relationship between poisonous SO2 and commercially viable elemental S has motivated this investigation using the Density Functional Theory calculation of the relative transition state barriers for the two-step dehydro-sulfurization oxidation–reduction reaction. Additionally, doubly-charged nanoscale platelet molybdenum disulfide (MoS2), armchair (6,6) carbon nanotube, 28-atom graphene nanoflake (GR-28), and fullerene C-60 are utilized as catalysts. The optimal heterogeneous and homogeneous catalysis pathways of the two-step oxidation–reduction from SO2 to elemental S are further inspired by the biomimicry of the honeybee species’ multi-step bio-catalysis of pollen conversion to organic honey. Potential applications include environmental depollution, the mining of elemental sulfur, and the functionalization of novel technologies such as the recently patented aerial and amphibious LynchpinTM drones.

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Section: Methodsmentioning

confidence: 99%

Drone Delivery of Dehydro-Sulfurization Utilizing Doubly-Charged Negative Ions of Nanoscale Catalysts Inspired by the Biomimicry of Bee Species’ Bio-Catalysis of Pollen Conversion to Organic Honey

2023

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“…Oxidation-reduction speed is therefore predicted to be regulated by the size, type, and charge of any given sample of catalysts used to produce the elemental Sulfur and water products for both steps of the reaction. Hence, the quality, quantity, and overall efficiencies of the reactions can be tailored to the reactivity of each step of the ORR reaction as well as the type of nanoscale catalyst that is used [32][33][34][35]. Transition state theory is executed by performing Density Functional Theory approximations shown to be excellent for predicting chemical, physical, and electromagnetic properties of nanoscopic systems.…”

Section: Methodsmentioning

confidence: 99%

Drone Delivery of Dehydro-Sulfurization Utilizing Doubly-Charged Negative Ions of Nanoscale Catalysts Inspired by the Biomimicry of Bee Species’ Bio-Catalysis of Pollen Conversion to Organic Honey

Suggs¹,

Samarakoon²,

Msezane³

2022

Preprint

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The Sulfur Dioxide (SO2) compound is a primary environmental pollutant worldwide, whereas elemental Sulfur (S) is a global commodity possessing a variety of industrial as well as commercial functions. The chemical relationship between poisonous SO2 and commercially viable elemental S has motivated this investigation using Density Functional Theory calculation of the relative transition state barriers for the 2-step Dehydro-sulfurization oxidation-reduction reaction. Additionally, doubly-charged nanoscale platelet Molybdenum Disulfide (MoS2), Armchair (6,6) Carbon Nanotube, 28-atom Graphene nanoflake (GR-28), and Fullerene C-60 are utilized as catalysts. The optimal heterogeneous and homogeneous catalysis pathways of the 2-step oxidation-reduction from SO2 to elemental S are further inspired by the biomimicry of the honeybee species multi-step bio-catalysis of pollen conversion to organic honey. Potential applications include environmental depollution, the mining of elemental sulfur, and the functionalization of novel technologies such as the recently patented aerial and amphibious Lynchpin TM drones.

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The effect of coordination states of cobalt on Co-Nx co-doped graphene for selective oxidation of H2S: A DFT study

Li,

Huang,

et al. 2023

Diamond and Related Materials

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Theoretical analysis of selective catalytic oxidation of H2S on Fe-N3 co-doped graphene

Cited by 4 publications

References 40 publications

Drone Delivery of Dehydro-Sulfurization Utilizing Doubly-Charged Negative Ions of Nanoscale Catalysts Inspired by the Biomimicry of Bee Species’ Bio-Catalysis of Pollen Conversion to Organic Honey

Drone Delivery of Dehydro-Sulfurization Utilizing Doubly-Charged Negative Ions of Nanoscale Catalysts Inspired by the Biomimicry of Bee Species’ Bio-Catalysis of Pollen Conversion to Organic Honey

Drone Delivery of Dehydro-Sulfurization Utilizing Doubly-Charged Negative Ions of Nanoscale Catalysts Inspired by the Biomimicry of Bee Species’ Bio-Catalysis of Pollen Conversion to Organic Honey

The effect of coordination states of cobalt on Co-Nx co-doped graphene for selective oxidation of H2S: A DFT study

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