Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificantly in the HDS mechanism. Transfer of adsorbed hydrogen atoms on the γ-Mo2N surface to the thiophene ring substantially reduces activation barrier required in the Csingle bondS bond scission to only 24.1 kcal/mol in a process that affords an adsorbed C4H6* species and an S atom. Further hydrogenation of the unsaturated C4H6* produces 2-butene. Kinetics and thermodynamics attributes dictate the occurrence of partial rather than full hydrogenation of C4H6*. Calculated rate constants for all individual steps could be utilized to construct a robust kinetic model for the overall HDS process. Estimated conversion values of thiophene predict 50–70% consumption of thiophene at 700 K and low values of gas hourly space velocities. Reaction routes and kinetic parameters provided herein are useful to design stand-alone γ-Mo2N-based catalysts for applications entailing partial hydrogenation and hydrodesulfurization of severely contaminated S-fuels.
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The primary objective of this study is to manage price market items in the construction of walls for affordable structures with load-bearing hollow masonry units using the ACI 211.1 blend design with a slump range of 25-50 mm that follows the specification limits of IQS 1077. It was difficult to reach a suitable cement weight to minimum content (economic and environmental goal), so many trail mixtures were cast. A portion (10-20%) of the coarse aggregates was replaced with concrete, tile, and clay-brick waste. Finally, two curing methods were used: immersion under water as normal curing, and water spraying as it is closer to the field conditions. The recommendation in IQS 1077 to increase the curing period from 14 to 28 days was tak
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Nanofluids, liquid suspensions of nanoparticles (Np), are an effective agent to alter the wettability of oil-wet reservoirs to water-wet thus promoting hydrocarbon recovery. It can also have an application to more efficient carbon storage. We present a series of contact angle (θ) investigations on initially oil-wet calcite surfaces to quantify the performance of hydrophilic silica nanoparticles for wettability alteration. These tests are conducted at typical in-situ high pressure (CO2), temperature and salinity conditions. A high pressure–temperature (P/T) optical cell with a regulated tilted surface was used to measure the advancing and receding contact angles at the desired conditions. The results showed that silica nanofluids can alte
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A review of the literature on intellectual capital development was conducted using systemic criteria for the inclusion of relevant studies. The concepts behind the ideas explored in the present study were discussed in respect to the subject matter. Examining the past state of the art in the intellectual capital sector for achieving high levels of innovation performance provided a multidimensional picture of intellectual capital, innovation performance, and dynamic capabilities. The present review was designed to illustrate the correlation between intellectual capital and innovation performance, as well as the role of dynamic capabilities in moderating the relationship between these constructs. Accordingly, we presented an extensive
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A novel encapsulated deep eutectic solvent (DES) was introduced for biodiesel production via a two-step process. The DES was encapsulated in medical capsules and were used to reduce the free fatty acid (FFA) content of acidic crude palm oil (ACPO) to the minimum acceptable level (< 1%). The DES was synthesized from methyltriphenylphosphonium bromide (MTPB) and p-toluenesulfonic acid (PTSA). The effects pertaining to different operating conditions such as capsule dosage, reaction time, molar ratio, and reaction temperature were optimized. The FFA content of ACPO was reduced from existing 9.61% to less than 1% under optimum operating conditions. This indicated that encapsulated MTPB-DES performed high catalytic activity in FFA esterificatio
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Copper selenide (Cu2Se) thin films were prepared by thermal evaporation at RT with thickness 500 nm. The heat-treating for (400 &500) K for the absorber layer has been investigated. This research includes, studying the structural properties of X-ray diffraction (XRD) that show the Cu2Se thin film (Cubic) and has a polycrystalline orientation prevalent (220). Moreover, studying the effect of annealing on their surface morphology properties by using Atomic Force Microscopy AFM. Optical properties were considered using the transmittance and absorbance spectra had been recorded when wavelength range (400 - 1000) nm in order to study the absorption coefficient and energy gap. It was found that these films had allowed direct transitio
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