CO2 adsorption and dissociation on single and double iron atomic molybdenum disulfide catalysts: A DFT study

Wu, Chongchong; Yang, Weijie; Wang, Jingyi; Kannaiyan, Ranjani; Gates, Ian D.

doi:10.1016/j.fuel.2021.121547

Cited by 20 publications

(5 citation statements)

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“…Many synthetic catalysts inspired by nature, such as peroxidase-like, iron porphyrin, and other similar metal macrocyclic complexes, have been designed and successfully used for carbon dioxide adsorption and dissociation, oxygen electrolysis catalysis, electrochemical ammonia production, photodegradation, and so on. [164][165][166][167][168][169] Xu et al, for example, used a template molecule to introduce bridging nonsulfur ligands into the core structure of a Fe-S cluster, thereby resolving the coordination competition between sulfur ligands and 2p nonsulfur ligands. The 2p non-sulfur ligand was embedded in the core structure of the Fe-S cluster for the first time, and a highly approximate analog of the Mo-containing substructure of the Fe-Mo coenzyme molecule was synthesized and used for efficient biological nitrogen fixation.…”

Section: Iron-based Nanocatalysts Mimicking the Structure Of Biologic...mentioning

confidence: 99%

Iron‐Based Nanocatalysts for Electrochemical Nitrate Reduction

et al. 2022

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Section: Iron-based Nanocatalysts Mimicking the Structure Of Biologic...mentioning

confidence: 99%

Iron‐Based Nanocatalysts for Electrochemical Nitrate Reduction

et al. 2022

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“…At this time, Fe−S breaks to form Fe−Mo bonds (as shown in Figure S5c). 33 In M/O, Fe atoms can easily fall under the same contact area to form Fe−Mo−Fe bonds inside M because OA links to M and occupies a certain Mo bond (as shown in Figure S5d). Hence, M/O has a higher adsorption energy.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Study on the Sliding Tribological Behavior of Oleic Acid-Modified MoS₂ under Boundary Lubrication

Guo,

Pan,

2023

Langmuir

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The effects of MoS2 and MoS2 modified by adding oleic acid (OA) on the friction properties of lithium-based grease under boundary lubrication conditions are studied by molecular dynamics (MD) simulation and experiment. A rough wall boundary lubrication MD model with peaks and grooves is established to simulate the mechanical properties and lubrication effects of three lubrication systems on rough walls for the relative shear velocity between the two solid walls of 5 m/s at 500 MPa. The stress, wear amount, friction force, normal pressure, and friction heat of the friction surface are quantitively calculated. Simultaneously, a Retc friction and wear testing machine is used to measure the friction coefficient under different concentrations of additives and different pressures. The results show that the grease added with MoS2 can reduce friction, wear, and the temperature between friction pairs. However, under high pressure and shear, MoS2 can easily agglomerate and accumulate in the pits, reducing the lubricating effect. At the same time, since OA-modified MoS2 can reduce agglomeration, the modified MoS2 is adsorbed on the metal wall surface, forming a stable lubricant film. The main contributions of this article can be found in combining MD simulation and experimentation, establishing the connection between micronano structures and macroscopic properties, exploring the mechanism of the influence of wall roughness and particle size on the friction performance of lubricating oil, and providing a theory for predicting and developing high-performance new lubricating grease.

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“…The theoretical approaches in this research are fairly similar to those in previous investigations [45,46] and were conducted using Materials Studio 8.0's Dmol 3 [47][48][49][50]. The exchange-correlation function employed the generalized gradient approximation (GGA-PW91).…”

Section: Methodsmentioning

confidence: 99%

Theoretical Study of the NO Reduction Mechanism on Biochar Surfaces Modified by Li and Na Single Adsorption and OH Co-Adsorption

Su,

Ren,

et al. 2024

Molecules

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Theoretical and experimental investigations have shown that biochar, following KOH activation, enhances the efficiency of NO removal. Similarly, NaOH activation also improves NO removal efficiency, although the underlying mechanism remains unclear. In this study, zigzag configurations were employed as biochar models. Density functional theory (DFT) was utilized to examine how Li and Na single adsorption and OH co-adsorption affect the reaction pathways of NO reduction on the biochar surface. The rate constants for all reaction-determining steps (RDSs) within a temperature range of 200 to 1000 K were calculated using conventional transition state theory (TST). The results indicate a decrease in the activation energy for NO reduction reactions on biochar when activated by Li and Na adsorption, thus highlighting their beneficial role in NO reduction. Compared to the case with Na activation, Li-activated biochar exhibited superior performance in terms of the NO elimination rate. Furthermore, upon the adsorption of the OH functional group onto the Li-decorated and Na-decorated biochar models (LiOH-decorated and NaOH-decorated chars), the RDS energy barriers were higher than those of Li and Na single adsorption but easily overcome, suggesting effective NO reduction. In conclusion, Li-decorated biochar showed the highest reactivity due to its low RDS barrier and exothermic reaction on the surface.

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CO2 adsorption and dissociation on single and double iron atomic molybdenum disulfide catalysts: A DFT study

Cited by 20 publications

References 56 publications

Iron‐Based Nanocatalysts for Electrochemical Nitrate Reduction

Iron‐Based Nanocatalysts for Electrochemical Nitrate Reduction

Study on the Sliding Tribological Behavior of Oleic Acid-Modified MoS₂ under Boundary Lubrication

Theoretical Study of the NO Reduction Mechanism on Biochar Surfaces Modified by Li and Na Single Adsorption and OH Co-Adsorption

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CO2 adsorption and dissociation on single and double iron atomic molybdenum disulfide catalysts: A DFT study

Cited by 20 publications

References 56 publications

Iron‐Based Nanocatalysts for Electrochemical Nitrate Reduction

Iron‐Based Nanocatalysts for Electrochemical Nitrate Reduction

Study on the Sliding Tribological Behavior of Oleic Acid-Modified MoS2 under Boundary Lubrication

Theoretical Study of the NO Reduction Mechanism on Biochar Surfaces Modified by Li and Na Single Adsorption and OH Co-Adsorption

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Study on the Sliding Tribological Behavior of Oleic Acid-Modified MoS₂ under Boundary Lubrication