Hydrogenation Reactions Research Articles

Hydrogenation Reactions with Heterobimetallic Complexes

AbstractHydrogenations are fundamentally and industrially important reactions that are atom economical paths to synthesize value‐added products from feedstock chemicals. The cooperative effects of two or more metal centers in multimetallic active sites is a successful strategy to activate small molecules and facilitate catalytic reactions, and this strategy has been recently applied to catalytic hydrogenation reactions. Furthermore, heterobimetallic complexes have been well‐documented to provide novel reaction pathways and improved selectivity, compared to their homo‐bimetallic and monometallic analogues. This minireview provides a historical perspective on the development of heterobimetallic catalysts for the hydrogenation of unsaturated substrates and describes recent developments in this burgeoning research area.

Fibrillated Films for Suspension Catalyst Immobilization—A Kinetic Study of the Nitrobenzene Hydrogenation

The immobilization of suspension catalysts in flexible, fibrillated films offers a promising solution to the mass transfer limitations often encountered in three-phase hydrogenation reactions. This study investigates the catalytic performance and mass transfer properties of fibrillated films in the hydrogenation of nitrobenzene to aniline, comparing them to free-flowing powdered catalysts. Fibrillated films were prepared from Pd/C catalysts with varying thicknesses (100–400 µm), and their performance was evaluated through kinetic studies in both batch reactors and microreactors. The specific activity of the films was significantly influenced by film thickness with thinner films demonstrating lower mass transfer limitations. However, mass transfer limitations were observed in thicker films, prompting the development of alternative film designs, including enhanced macro-porous films and sandwich structures. These modifications successfully minimized diffusion limitations, achieving similar specific activity to the powder catalysts while maintaining the mechanical stability of the films. This work demonstrates the feasibility of using fibrillated films for continuous catalytic processes and highlights their potential for efficient catalyst reuse, avoiding filtration steps and enhancing process sustainability. Furthermore, while PTFE remains indispensable for producing such films due to its mechanical and thermal stability, ongoing research focuses on identifying more environmentally friendly alternatives without compromising performance.

A Novel Mesoporous SBA‐15 Supported Bifunctional Heterogeneous Catalyst for Base‐Free Transfer Hydrogenation Reaction of Ketones

ABSTRACTAmong the problems encountered in the catalytic transfer hydrogenation reactions of ketones, the base sensitivity of ketones and the corrosive effects of the bases used in the reaction have an important place especially in industrial terms. Although there are various approaches to overcome this problem, solutions based on the intrinsic properties of the catalyst used seem more suitable. Within the scope of this study, a novel heterogeneous catalyst was prepared for the transfer hydrogenation reaction of ketones, which can operate in base‐free environment. To prepare the heterogeneous catalyst, 1,2‐diphenylethane‐1,2‐diamine was first tosylated and then the silyl derivative was synthesized and grafted onto mesoporous silica SBA‐15. Characterizations of the obtained heterogeneous catalyst and SBA‐15 were carried out by X‐ray diffractometer (XRD), N2 sorption, thermogravimetric analysis (TGA), scanning electron microscope (SEM), energy dispersive X‐ray analysis, and Fourier transform infrared (FT‐IR) analysis. The results obtained showed that the functionalized 1,2‐diphenylethane‐1,2‐diamine compound was successfully immobilized into the SBA‐15 structure. Determination of the catalytic activity of the heterogeneous catalyst was carried out in transfer hydrogenation reactions of various aromatic ketones. After determining the optimum reaction conditions with acetophenone, a conversion rate of (70%) was observed in the acetophenone to 1‐phenylethanol reaction that took place without a base. Under same conditions a higher conversion rate of (73%) was observed in the 4′‐chloroacetophenone to 1‐(4‐chlorophenyl)ethanol reaction. In the reactions performed to determine recyclability, after a 70% conversion rate, 61% and 65% conversion rates, respectively, were observed in the reaction from acetophenone to 1‐phenylethanol under the same conditions.

Advances in Catalytic Hydrogenation of Liquid Organic Hydrogen Carriers (LOHCs) Using High‐Purity and Low‐Purity Hydrogen

AbstractLiquid organic hydrogen carriers (LOHCs) are emerging as a promising solution for global hydrogen logistics. The LOHC process involves two primary chemical reactions: hydrogenation for hydrogen storage and dehydrogenation for hydrogen reconversion. In the exothermic hydrogenation reaction, hydrogen‐lean compounds are converted to hydrogen‐rich compounds, storing hydrogen from various sources such as water electrolysis, fossil fuel reforming, biomass processing, and industrial by‐products. Conversely, hydrogen is extracted from hydrogen‐rich compounds through an endothermic dehydrogenation reaction and supplied to several hydrogenation utilization offtakers. This review article discusses the development trends in catalytic hydrogenation processes for various LOHC materials, including benzene, toluene, naphthalene, biphenyl‐diphenylmethane, benzyltoluene, dibenzyltoluene, and N‐ethylcarbazole. It introduces references for catalytic hydrogenation processes utilizing both high‐purity and low‐purity (alternatively, mixed) hydrogen feedstocks, with particular emphasis on low‐purity hydrogen applications. The direct storage of hydrogen with minimal purification, using by‐product hydrogen and mixed hydrogen from hydrocarbon and biomass reforming, is crucial for the economic viability of this hydrogen carrier system.

A very simple synthesis of defect-rich PdAg nanosponges for highly selective hydrogenation of furfural

Furfuryl alcohol (FA) is an important chemical and has extensive applications in varied fields. To realize the highly selective hydrogenation of furfural (FF) to produce FA, the key is the preparation of the catalysts with excellent performance. Herein, a very simple wet chemical method is developed for the one-step preparation of PdAg nanosponges (NSs). Specifically, with Pd(OAc)2 and AgNO3 as precursors, and ethylene glycol (EG) as both solvent and reducing agent, PdAg NSs can be grown and assembled at mild temperature of 40 °C. Throughout the reaction, no any surfactants and additional reducing agents are applied. The as-prepared PdAg NSs possess 3D self-supported alloy structures, “clean” surface, abundant pores, high specific surface area and rich defects. In the FF hydrogenation reaction at 60 °C under 1.5 MPa H2 pressure in the mixed solvent of ethanol and water (1 : 4 in volume ratio), the self-supported PdAg-1 NSs (1 : 1 in Pd/Ag molar ratio) exhibit superior catalytic performance than other PdAg NSs, pure Pd sample and commercial Pd/C (10%). With PdAg-1 NSs as catalyst in the absence of support, 100% FF can be converted and the selectivity toward FA is as high as 97.1% at 36.0 h of reaction. After 4 cycles, PdAg-1 NSs still maintain the high catalytic activity in FF hydrogenation and high selectivity toward FA, which may originate from the 3D self-supported structures, high specific surface area, “clean” surface, rich defects and electronic synergistic effect between Pd and Ag. This simple fabrication of PdAg NSs introduces new ideas for the synthesis of other nanostructured bi- and multi-metallic catalysts for highly selective FF hydrogenation to FA and other advanced applications.

Efficient and stable Pd catalyst confined in microporous carbon shells for phenol hydrogenation

In this article, Pd@CS nanosphere reactor with well-define core–shell structures were successfully synthesized using glucose and potassium tetrachloropalladium as C and Pd sources, respectively, through one-step hydrothermal methods. Obtained Pd@CS nanospheres exhibit excellent activity and stability for hydrogenation reaction of phenol to cyclohexanone. Under the conditions of 150 °C and 2 MPa H2, phenol was converted to cyclohexanone with a conversion of 99.9 % and a selectivity of 98.6 % within 3 h. In addition, Pd@CS has good stability and reusability, and the activity loss is not obvious, after 5 cycles, the selectivity is still above 95.0 %. The fourier transform infrared spectroscopy (FT-IR) results in the mechanism exploration revealed the synthesis pathway of Pd@CS nanospheres. Finally, based on the density functional theory (DFT) results of the adsorption configuration of phenol on the surface of Pd clusters, the optimum adsorption position and the first hydrogenation site of phenol were investigated, and the reaction path of hydrogenation of phenol to cyclohexanone was summarized

Bi-functional active sites Cu/MgO-La2O3 catalysts the selective hydrogenation of furfural to furfuryl alcohol

Selective hydrogenation of biomass with high efficiency to produce fine chemicals has high economic value and research significance. The Cu/MgO-La2O3 catalyst exhibits distinct active sites that facilitate the selective hydrogenation of furfural to furfuryl alcohol. Under optimal reaction conditions (90℃, 70 min) with the Cu/MgO-La2O3-6 catalyst, furfural conversion and furfuryl alcohol selectivity exceed 99.9 %. The catalyst’s activity remained approximately 97.6 % after five cycles. The combination of catalytic data, characterization tests, and density functional theory (DFT) calculations confirms that the addition of La promotes Cu reduction, resulting in a structured arrangement of highly hydrogenated copper sites (activation H2) and strongly adsorbed lanthanum sites (adsorbed furfural). Mechanistic studies indicate that the two active sites can simultaneously activate hydrogen and furfural. The strong adsorption of furfural enhances the hydrogenation reaction, while the weak adsorption of furfuryl alcohol inhibits side reaction pathways, thus achieving excellent catalytic selectivity.

The Reaction Mechanism and Rates at Ru Single-Atom Catalysts for Hydrogenation of Biomass BHMF to Produce BHMTHF for Renewable Polymers.

Realizing high selectivity for producing biodegradable 2,5-bis(hydroxymethyl)tetrahydrofuran (BHMTHF) for renewable polymers from 5-hydroxymethylfurfural (HMF) biomass through ring hydrogenation on single-atom catalysts poses a considerable challenge due to the complexity of HMF functional groups and the difficulty of H2 dissociation. We developed a detailed reaction mechanism based on ab initio molecular dynamics (AIMD) and quantum mechanics (QM) to find that Ru single-atom catalysts can simultaneously dissociate H2 and perform the ring hydrogenation of biomass-derived 2,5-bis(hydroxymethyl)furan (BHMF) to produce biodegradable BHMTHF, with a free energy barrier of 0.82 eV. The unique property of Ru single-atom sites enables H2 to dissociate easily on a single active site of Ru to participate directly in the reaction without diffusion. Furthermore, our predicted reaction rate from microkinetic analysis indicates that ring hydrogenation and side-chain hydrogenolysis are much faster than ring-opening hydrogenation over the range of 300-550 K. The product BHMTHF dominates with a selectivity of 98.9% at 300 and 78.4% at 550 K (the second product is 5-methylfurfural (5-MFA)). This study underscores the unique effectiveness of Ru single atoms in ring hydrogenation reactions using H2 as the hydrogen source, offering insights for the design of single-atom catalysts for other biomass reactions.

Promoting Water Dissociation and Weakening Active Hydrogen Adsorption to Boost the Hydrogen Transfer Reaction over a Cu−Ag Superlattice Electrocatalyst

AbstractThe prerequisite for electrocatalytic hydrogenation reactions (EHRs) is H2O splitting to form surface hydrogen species (*H), which occupy catalytic sites and lead to mismatched coverage of *H and reactants, resulting in unsatisfactory activity and selectivity. Thus, modulating the splitting pathway of H2O is significant for optimizing the EHR process. Herein, a Cu−Ag alloy with a superlattice structure of staggered‐ordered Cu and Ag is theoretically predicted and experimentally proven to undergo a pathway for H2O splitting called the hydrogen transfer reaction (HTR) in the water layer, which involves the formation of *H, the capture of *H by a water cluster to form H*(H2O)x and subsequent hydrogenation reactions by H*(H2O)x. Taking acetylene hydrogenation as a model case, the as‐proposed HTR pathway could lead to a relaxation hydrogenation process to modulate the matching degree of C2H2 and *H, thus enabling a 91.2 % C2H4 Faradaic efficiency at a partial current density of 0.38 A cm−2, greatly outperforming its counterpart without a superlattice structure.

Copper‐Catalyzed Asymmetric Hydrogenation of Unsymmetrical ortho‐Br Substituted Benzophenones

AbstractThe asymmetric hydrogenation of benzophenones, catalyzed by low‐activity earth‐abundant metal copper, has hitherto remained a challenge due to the substrates equipped with two indistinguishably similar aryl groups. In this study, we demonstrated that the prochiral carbon of the ortho‐bromine substrate exhibits the highest electrophilicity and high reactivity among the ortho‐halogen substituted benzophenones, as determined by the Fukui function (f+) analysis and hydrogenation reaction. Considering that the enantiodirecting functional bromine group can be easily derivatized and removed in the products, we successfully achieved a green copper‐catalyzed asymmetric hydrogenation of ortho‐bromine substituted benzophenones. This method yielded a series of chiral benzhydrols with excellent results. The utility of this protocol has been validated through a gram‐scale reaction and subsequent product transformations. Independent gradient model based on Hirshfeld partition (IGMH) and energy decomposition analysis (EDA) indicate that the CH⋅⋅⋅HC multiple attractive dispersion interactions (MADI) effect between the catalyst and substrate enhances the catalyst's activity.

Ruthenium‐Catalyzed Chemoselective Olefin Transfer Hydrogenation of alpha,beta‐Unsaturated Carbonyl Systems By Using EtOH as Hydrogen Source

The use of EtOH as hydrogen donor is remarkably underexplored in transfer hydrogenation reactions, even though EtOH represents an appealing hydrogen source. With the cationic ruthenium complex [Ru(PYA)(cymene)]+, 1, containing a N,N‐bidentate amino‐functionalized pyridinium amidate (PYA) ligand as catalyst precursor, we here demonstrate the first example of chemoselective transfer hydrogenation of the C=C bond in α,β‐unsaturated ketones using EtOH as benign hydrogen source to yield a variety of functionalized ketones. The reaction proceeds under mild conditions with K2CO3 as base and conventiantly at room temperature. A broad substrate scope, including various functionalized α,β‐unsaturated carbonyl groups, demonstrates the general applicability of this method. Preliminary mechanistic studies suggest the formation of an alkoxide complex [1]–OEt as an initially formed species, and the requirement for EtOH to induce hydride transfer, suggesting a protic activation of the catalyst.

Highly Efficient and Selective Electrocatalytic Semihydrogenation of Acetylene to Ethylene via Continuous Proton Feeding and Accelerated Transfer on Cu NP/FeNC Composite

AbstractElectrocatalytic hydrogenation of acetylene to ethylene in aqueous electrolytes under ambient conditions faces efficiency and selectivity limitation due to the competitive formation of 1,3‐butadiene and hydrogen. In this study, the development of a copper nanoparticle/FeNC composite catalyst is reported through a simple mechanical grinding approach that demonstrates remarkable performance, achieving a highest ethylene Faradaic efficiency of 97.7% at 180 mA cm−2 and selectivity of 92.6% at 200 mA cm−2. Experimental investigations reveal that Cu atoms serve as the active sites, and the integration of FeNC improves the specific surface area through its 2D nanosheet morphology. Further analysis utilizing in situ Raman measurements coupled with theoretical calculations confirms that FeNC accelerates water dissociation to provide abundant protons and improving their transfer, thereby suppressing 1,3‐butadiene formation and elevating acetylene selectivity. Notably, the integration of FeNC also transforms the desorption of *C2H4 into an exothermic process, further facilitating ethylene production. Overall, this study introduces a simple and innovative preparation approach of composite catalysts for selective ethylene synthesis, expanding the application scope of Cu‐based FeNC materials in various electrocatalytic hydrogenation reactions.

Study of Electron Beam Irradiated Palladium on Carbon Catalysts for Transfer Hydrogenation Reactions of Nitroarenes Compounds

Palladium-catalyzed hydrogenation is considered a crucial stage in the entire synthesis of difficult natural products as well as a crucial step in the manufacturing of fine compounds used in pharmaceuticals. When it comes to the reaction rate and simplicity of work-up, using Pd/C as heterogeneous catalyst is one of the best choice for process efficiency. In this study, nitroarenes compounds viz. 3-bromo nitrobenzene, 4-fluoro nitrobenzene, 3-methyl nitrobenzene, 4-hydroxy nitrobenzene reduced by using macro 10% Pd/C and micro 10% Pd/C to 3-bromo aniline, 4-fluoro aniline, 3-methyl aniline, 4-hydroxy aniline respectively and verified from 1H NMR studies. The reduction reactions were similar conditions using electron beam irradiated 250 kGy macro and micro 10% Pd/C catalyst. The effectiveness of commercial sources of palladium on carbon (Pd/C) varies widely, leading to the appreciable variations in the reaction times. The decrease in reaction time has been attributed to the higher dispersion of Pd particles upon irradiation. The physico-chemical characteristics of effective hydrogenation catalysts were determined to be: (i) small Pd particle size and (ii) homogeneous distribution of Pd on the carbon support. With no significant loss of catalytic activity, the electron beam-irradiated catalyst can be used again for five runs. These days, chemists can determine as well as forecast the effectiveness of catalysts before investing time and money in expensive synthetic materials.

Chiral Organic Salt Supported Pd Nanoparticles as Selective Heterogeneous Catalysts of Hydrogenation Reactions

AbstractIn this study, we report the synthesis of a new type of chiral crystalline organic porous salt CF2 derived from the ionic reaction between tetrakis(4‐sulfophenyl)methane (TSPM) and the tetra‐(S)‐prolylamide of tetrakis(4‐aminophenyl)methane, (S)‐TPPM, and its ability to stabilize 2 nm palladium nanoparticles to give a novel, nonpyrophoric, chiral, catalytic material Pd@CF2. The preparation of the catalyst was very simple and conducted in water. The heterogeneous catalytic performance of Pd@CF2 was tested in hydrogen reductions of olefins and substituted nitroaromatic compounds using Pd/C as a comparison to determine the specific features of the novel catalyst. Although both types of catalysts exhibited similar catalytic activity in case of reductions of diphenylacetylene and nitrobenzene, Pd@CF2 predominantly promoted the reduction of p‐nitrobenzaldehyde to p‐aminobenzyl alcohol whereas Pd/C gave p‐toluidine. The reduction of p‐dinitrobenzene led to predominant formation of p‐nitrophenylhydroxylamine if promoted by the novel catalyst and to a mixture of products if promoted by Pd/C. In addition, the introduction of p‐alkoxy groups onto nitrobenzenes slowed down the reduction with Pd@CF2 but had no influence on Pd/C activity. A hypothesis ascribing these observations to dissimilar equilibrium distributions of nitro and polar groups within the organic framework and the palladium metal surface is proposed to rationalize the selectivity of the novel catalytic material.

Valorization of carbonaceous co-product obtained from iron ore-catalyzed methane cracking as support for Pd catalysts in toluene hydrogenation reaction

Iron ore has been proven as an abundant and sustainable catalyst in the production of hydrogen by catalytic cracking of methane. One of the main challenges is the identification of suitable market niches for the utilization of the resulting iron-carbon hybrid in order to make this process economically viable. This study examines the feasibility of using the iron-carbon hybrid obtained from methane cracking as support of Pd catalysts for the hydrogenation of toluene (350 ºC, 35 bar of H2 at room temperature and 90 min). Before supporting Pd, Fe-C hybrid was subjected to different acid functionalization treatments (nitric and/or phosphoric acids). The results indicate that sequential oxidation with nitric acid, followed by phosphoric acid, is the most effective strategy for achieving the highest catalytic activity (1294 mmolToluene gPd⁻¹) and conversion (27 %). Toluene conversion was 1.8 and 14.2 times higher than with the catalysts treated with nitric and phosphoric acid separately. Therefore, this work proves the possibility of employing carbon/Fe hybrid materials obtained in iron ore catalyzed methane cracking as catalytic supports in industrial relevant reactions.

Synthesis of Ru‐PNPC Pincer Complexes and Applications in Catalytic Hydrogenation and Dehydrogenation Reactions

The reaction of N,N‐bis(2‐(diisopropylphosphaneyl)ethyl)prop‐2‐yn‐1‐amine 1 with [Ru(CO)ClH(PPh3)3] leads to the formation of a new class of cyclometallated PNPC pincer complexes. Several examples of this class of compounds are synthesized and characterized. They, specifically complexes 2 and 3, show good to excellent activity and selectivity in additive‐free formic acid dehydrogenation, and transfer (de)hydrogenation reactions of different functional groups (ketone, alkyne, alcohol). Theoretical and experimental studies reveal two competing pathways for the dehydrogenation of formic acid. The Ru‐H pathway proceeds via the coordination site trans to the propylene arm of the ligand, whereas in the Ru‐C pathway, a decoordination of the propylene arm is observed.

Heterogeneous Asymmetric Hydrogenation of C=C and C=O Double Bonds

Nowadays, heterogeneous catalysts play a crucial role in the field of asymmetric catalysis to produce enantiopure compounds for various applications. The unique properties of heterogeneous systems, such as high stability, reusability, or ease of separation, allow effective catalysis of asymmetric transformations and their further implementation in industrial processes. In this mini review, we address the recent trend in the synthesis of chiral heterogeneous catalysts and their subsequent application in asymmetric hydrogenation reactions. We focus on current advances in asymmetric hydrogenation reactions of C=O and C=C bonds due to their high relevance in the fine chemicals industry. Our main aim is to provide a short overview of this expanding field, its current challenges, and future perspectives.

Sabatier Principle Driving Interface Defect Engineering on 3D Graphene-Like Encapsulated Cobalt Structure for Hydrogenation Reaction.

Establishing structural defects is a perspective way to increase the catalytic hydrogenation reaction. Toward Sabatier optimization for hydrogenation reaction with defect density offers guidance for designing optimal catalysts with the highest performance. A controllable synthesis strategy is reported for Co@NC-x catalyst induced by defect density. A series of N-doped carbon-based defective Co@NC-x catalysts with different defect densities ranging from 1.5 × 1011 to 1.9 × 1011 cm-2 via high-temperature sublimation strategy is obtained. The results show that the volcano curves are observed between defect density and catalytic hydrogenation performance with a summit at a moderate defect density of 1.7 × 1011 cm-2, matched well with Sabatier phenomenon. Remarkably, the defect density on the graphene-like shell serves as descriptor to the adsorbate state and consequently the catalytic activity. However, to the best of knowledge, the Sabatier phenomenon in hydrogenation reactions at the defect scale in 3D graphene-like encapsulated metal (3D-GEM) catalysts has not been reported. This work highlights the meaning of defect-density effect on catalytic hydrogenation reaction, supplying meaningful guidance for the rational design of more efficient and durable defective 3D-GEM catalyst.

Enrichment of Active Hydrogen at Amorphous CoO/Cu2O Heterojunction Interfaces Enhances Electrocatalytic Nitrate Reduction to Ammonia.

The reduction of nitrate into valuable ammonia via electrocatalysis offers a green and sustainable synthetic pathway for ammonia. The electrocatalytic nitrate reduction reaction (NO3RR) encompasses two crucial reaction steps: nitrate deoxygenation and nitrite hydrogenation. Notably, the nitrite hydrogenation reaction is regarded as the rate-determining step of the process. Herein, the amorphous CoO support introduced for the construction of the a-CoO/Cu2O tandem catalyst provides sufficient active hydrogen and synergistically catalyzes the NO3RR. The a-CoO/Cu2O catalyst showed excellent performance with a maximum NH3 Faradaic efficiency of 95.72% and a maximum yield rate of 0.96mmol h-1 mgcat -1 at -0.4V. In the flow cell, the maximum NH3 yield rate of 12.14mmol h-1 mgcat -1 is achieved at -800mA. The high NO3RR activity of a-CoO/Cu2O is attributed to the synergistic cascade effect of amorphous CoO and Cu2O at the heterojunction interface, where Cu2O serves as the adsorption site for NO3 -, while the accelerated active hydrogen generation of amorphous CoO promotes the nitrite hydrogenation reaction. This work provides a strategy for designing multi-site cascade catalysts centered on amorphous structures to achieve efficient NO3RR.

Catalytic hydrothermal reaction of biomass and its application in blast furnace injection: Physicochemical, conversion mechanism, combustion behavior

This study employs a combination of experimental research and computational fluid dynamics (CFD) simulation to evaluate the optimal conditions for catalytic hydrothermal carbonization suitable for blast furnace injection. Through FTIR spectroscopy, Raman spectroscopy, ICP analysis, and combustion kinetics analysis, the physical and chemical properties of the hydrochar were determined. Subsequently, these properties along with kinetic parameters were applied to an improved CFD model to compare the flow patterns and combustion performance of hydrochar with PCI coal in blast furnaces. The results indicate that the optimal HTC conditions are identified at 300 °C with FeCl3 catalysis, yielding hydrochar (HTC-300-FeCl3) characterized by a calorific value of 32.10 MJ/kg, 98 % K element removal, and enhanced carbonaceous structure ordering. This is attributed to the addition of FeCl3 effectively enhances the generation of hydroxyl radicals in the aqueous phase and promotes deoxygenation and hydrogenation reactions in the solid phase, improving the quality of hydrochars. In addition, CFD model shows that the HTC-300 FeCl3 exhibits a higher burnout (86.2 %) and average gas temperature (2383.1 K) compared to PCI coal, indicating its greater potential as a PCI coal substitute in BF injection.