Methane Activation and Coupling Pathways on Ni2P Catalyst

Almithn, Abdulrahman; Alghanim, Salem N.; Mohammed, A. A.; Alghawinim, Abdullah K.; Alomaireen, Mazen A.; Alhulaybi, Zaid; Hossain, SK Safdar

doi:10.3390/catal13030531

Cited by 4 publications

(5 citation statements)

References 47 publications

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“…For example, nickel phosphide catalysts exhibit enhanced selectivity towards breaking tertiary 3 C-O bonds in oxygenate compounds, in contrast to pure nickel catalysts where secondary 2 C-O bond cleavage is favored [24]. Furthermore, phosphorus incorporation improved activity and selectivity in other reactions, such as methanol steam reforming and methane activation [25,26]. These findings suggest that phosphorus modification could potentially fine-tune catalytic properties for specific target reactions [27].…”

Section: Introductionmentioning

confidence: 99%

Phosphorus Modification of Iron: Mechanistic Insights into Ammonia Synthesis on Fe2P Catalyst

Almithn

2024

Molecules

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Ammonia (NH3) is a critical chemical for fertilizer production and a potential future energy carrier within a sustainable hydrogen economy. The industrial Haber–Bosch process, though effective, operates under harsh conditions due to the high thermodynamic stability of the nitrogen molecule (N2). This motivates the search for alternative catalysts that facilitate ammonia synthesis at milder temperatures and pressures. Theoretical and experimental studies suggest that circumventing the trade-off between N–N activation and subsequent NHx hydrogenation, governed by the Brønsted–Evans–Polanyi (BEP) relationship, is key to achieving this goal. Recent studies indicate metal phosphides as promising catalyst materials. In this work, a comprehensive density functional theory (DFT) study comparing the mechanisms and potential reaction pathways for ammonia synthesis on Fe(110) and Fe2P(001) is presented. The results reveal substantial differences in the adsorption strengths of NHx intermediates, with Fe2P(001) exhibiting weaker binding compared to Fe(110). For N–N bond cleavage, multiple competing pathways become viable on Fe2P(001), including routes involving the pre-hydrogenation of adsorbed N2 (e.g., through *NNH*). Analysis of DFT-derived turnover rates as a function of hydrogen pressure (H2) highlights the increased importance of these hydrogenated intermediates on Fe2P(001) compared to Fe(110) where direct N2 dissociation dominates. These findings suggest that phosphorus incorporation modifies the ammonia synthesis mechanism, offering alternative pathways that may circumvent the limitations of traditional transition metal catalysts. This work provides theoretical insights for the rational design of Fe-based catalysts and motivates further exploration of phosphide-based materials for sustainable ammonia production.

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Section: Introductionmentioning

confidence: 99%

Phosphorus Modification of Iron: Mechanistic Insights into Ammonia Synthesis on Fe2P Catalyst

Almithn

2024

Molecules

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“…Among fossil fuels, natural gas burns the cleanest and as such, is considered the bridge fuel to renewables. Besides, it can be used not only as a fuel but also as a feedstock to produce chemicals [42][43][44][45][46]. However, all traditional methods that utilize and reform methane release carbon dioxide, toxic gases, and undesired side products.…”

Section: Introductionmentioning

confidence: 99%

“…The common feature in these reactors is that they contain a multimode resonant cavity which is illuminated through one sidewall of the cavity, using a rectangular transverse electric waveguide with an interior waveguide aspect ratio of 2:1 that houses a packaged cavity magnetron operating in the 2. 45 GHz range. Using this configuration, no further impedance-matching apparatus is used between the magnetron and the multimode resonant cavity.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Acetylene and Benzene in Controlled Methane-Plasma System

Kapustin,

Grinvald,

Agrba

et al. 2023

Preprint

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High-energy chemistry is a special way of accelerating chemical reactions by transferring large portions of energy to individual molecules. The synthesis of acetylene and benzene is a valuable chemical product and used in technologies for the many organic products obtaining: synthetic rubber, vinyl chloride, acrylonitrile, ethylene, styrene. The article proposes an original version of the experimental setup and technology for plasma-activated methane conversion. Was tested a system of two connected reactors, one of which (the “cold” reactor) was displaced out of the microwave zone, and the other (the “hot” reactor) was located inside this zone. The surface of the “hot” reactor (which means its walls) was purged with argon at the selected temperature and flow rate. As a result, carbon phase structures were concentrated in the “cold” reactor, and organics (acetylene and benzene) were synthesized in the near-surface area of the “hot” reactor. Heat removal from the “hot” walls of the reactor by gas purging provided temperature control of the methane microwave plasma reforming process. The conversion of methane into acetylene and other products depends on the extremum point at the maximum temperature and pressure of the feeding gas stream in the “hot” reactor. In this system, a low-temperature IR optical cell made it possible to identify and extract the resulting conversion products.

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“…The primary goal of catalyst performance enhancement for MSR is to increase the rate of hydrogen production and improve CO 2 selectivity while using a thermally stable material. Transition metal phosphides (TMPs) have emerged recently as a highly versatile class of catalysts which can be used for a wide range of applications due to their unique selectivity and resistance to coke formation [ 29 , 30 , 31 , 32 , 33 ]. Among those TMPs, nickel phosphides (Ni x P y ) have been previously examined for C–O bond cleavage in biomass-derived molecules [ 34 , 35 ].…”

Section: Introductionmentioning

confidence: 99%

Effects of P:Ni Ratio on Methanol Steam Reforming on Nickel Phosphide Catalysts

Almithn

2023

Molecules

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This study investigates the influence of the phosphorus-to-nickel (P:Ni) ratio on methanol steam reforming (MSR) over nickel phosphide catalysts using density functional theory (DFT) calculations. The catalytic behavior of Ni(111) and Ni12P5(001) surfaces was explored and contrasted to our previous results from research on Ni2P(001). The DFT-predicted barriers reveal that Ni(111) predominantly favors the methanol decomposition route, where methanol is converted into carbon monoxide through a stepwise pathway involving CH3OH* → CH3O* → CH2O* → CHO* → CO*. On the other hand, Ni12P5 with a P:Ni atomic ratio of 0.42 (5:12) exhibits a substantial increase in selectivity towards methanol steam reforming (MSR) relative to methanol decomposition. In this pathway, formaldehyde is transformed into CO2 through a sequence of reactions involving CH2O*→ H2COOH* → HCOOH* → HCOO* → CO2. The introduction of phosphorus into the catalyst alters the surface morphology and electronic structure, favoring the MSR pathway. However, with a further increase in the P:Ni atomic ratio to 0.5 (1:2) on Ni2P catalysts, the selectivity towards MSR decreases, resulting in a more balanced competition between methanol decomposition and MSR. These results highlight the significance of tuning the P:Ni atomic ratio in designing efficient catalysts for the selective production of CO2 through the MSR route, offering valuable insights into optimizing nickel phosphide catalysts for desired chemical transformations.

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Methane Activation and Coupling Pathways on Ni2P Catalyst

Cited by 4 publications

References 47 publications

Phosphorus Modification of Iron: Mechanistic Insights into Ammonia Synthesis on Fe2P Catalyst

Phosphorus Modification of Iron: Mechanistic Insights into Ammonia Synthesis on Fe2P Catalyst

Synthesis of Acetylene and Benzene in Controlled Methane-Plasma System

Effects of P:Ni Ratio on Methanol Steam Reforming on Nickel Phosphide Catalysts

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