High-resolution X-ray Photoelectron Spectroscopy Research Articles

Direct Photocatalytic Methane Oxidation to Formaldehyde by N Doping Co-Decorated Mixed Crystal TiO2.

In this paper, N-doped TiO2 mixed crystals are prepared via direct calcination of TiN for highly selective oxidation of CH4 to HCHO at room temperature. The structures of the prepared TiO2 samples are characterized to be N-doped TiO2 of anatase and rutile mixed crystals. The crystal structures of TiO2 samples are determined by XRD spectra and Raman spectra, while N doping is demonstrated by TEM mapping, ONH inorganic element analysis, and high-resolution XPS results. Significantly, the production rate of HCHO is as high as 23.5 mmol·g-1·h-1 with a selectivity over 90%. Mechanism studies reveal that H2O is the main oxygen source and acts through the formation of ·OH. DFT calculations indicate that the construction of a mixed crystal structure and N-doping modification mainly act by increasing the adsorption capacity of H2O. An efficient photocatalyst was prepared by us to convert CH4 to HCHO with high yield and selectivity, greatly promoting the development of the photocatalytic CH4 conversion study.

Photoluminescence and light absorption edges of Bi2O2CO3 regulated by pressure-induced oxygen vacancies

In this work, Bi2O2CO3 (BOC) was subjected to high-pressure treatment using a diamond anvil cell at pressures of 0, 4.2, and 25.6 GPa to improve the photocatalytic performance. High-resolution transmission electron microscopy and X-ray photoelectron spectroscopy were employed for in-depth analysis. The results indicated that after treatment at 25.6 GPa, oxygen vacancies were induced in the powder, and defect energy levels were formed within the band gap of the BOC, thereby expanding its absorption of visible light. The light absorption edge shifted from 377 nm to 562 nm, which have enhanced the ability of separating photogenerated electron-hole pairs. This study demonstrates that high-pressure treatment is beneficial for improving the photocatalytic performance of Bi2O2CO3.

Unveiling Enhanced PEC Water Oxidation: Morphology Tuning and Interfacial Phase Change in α-Fe2O3@K-OMS-2 Branched Core-Shell Nanoarrays.

A simple fabrication method that involves two steps of hydrothermal reaction has been demonstrated for the growth of α-Fe2O3@K-OMS-2 branched core-shell nanoarrays. Different reactant concentrations in the shell-forming step led to different morphologies in the resultant composites, denoted as 0.25 OC, 0.5 OC, and 1.0 OC. Both 0.25 OC and 0.5 OC formed perfect branched core-shell structures, with 0.5 OC possessing longer branches, which were observed by SEM and TEM. The core K-OMS-2 and shell α-Fe2O3 were confirmed by grazing incidence X-ray diffraction (GIXRD), EDS mapping, and atomic alignment from high-resolution STEM images. Further investigation with high-resolution HAADF-STEM, EELS, and XPS indicated the existence of an ultrathin layer of Mn3O4 sandwiched at the interface. All composite materials offered greatly enhanced photocurrent density at 1.23 VRHE, compared to the pristine Fe2O3 photoanode (0.33 mA/cm2), and sample 0.5 OC showed the highest photocurrent density of 2.81 mA/cm2. Photoelectrochemical (PEC) performance was evaluated for the samples by conducting linear sweep voltammetry (LSV), applied bias photo-to-current efficiency (ABPE), electrochemical impedance spectroscopy (EIS), incident-photo-to-current efficiency (IPCE), transient photocurrent responses, and stability tests. The charge separation and transfer efficiencies, together with the electrochemically active surface area, were also investigated. The significant enhancement in sample 0.5 OC is ascribed to the synergetic effect brought by the longer branches in the core-shell structure, the conductive K-OMS-2 core, and the formation of the Mn3O4 thin layer formed between the core and shell.

A novel MXene-bridged Z-scheme ZnO@Nb2CTx MXene@carbon nitride nanosheets photocatalyst for efficient enrofloxacin degradation

A Z-scheme photocatalyst, ZnO@Nb2CTx MXene@carbon nitride nanosheets (ZNC), is synthesized by the hydrothermal and electrostatic self-assembly strategy. The degradation test shows that ZNC photocatalyst has an enhanced photocatalytic efficiency of Enrofloxacin (ENR) degradation under visible light irradiation. The ENR removing rate has reached 98.2 % after 40 min light irradiation and has a degradation rate of 0.0961 min−1, which is 4.78 times higher than pure ZnO and 3.987 times higher than CNNS. Besides, a possible ENR degradation pathway was studied via LC-MS method. Furthermore, in-situ high resolution XPS spectroscopy and DFT calculation confirmed the direction of electron flow in the ZNC photocatalyst, highlighting that its improved degradation efficiency primarily stems from the introduction of the MXene electron transport layer, which promotes efficient charge transfer and separation of electron-hole pair. This study provides a guidance to design highly efficient Z-scheme photocatalyst for ENR degradation.

Effective adsorption of fluorescent congo red azo dye from aqueous solution by green synthesized nanosphere ZnO/CuO composite using propolis as bee byproduct extract.

The indirect dumping of massive volumes of toxic dyes into water has seriously affected the ecosystem. Owing to the many applications of the designed nanomaterials in the manufacturing process, there is a lot of research interest in synthesizing nanomaterials using green processes. In this research, the byproduct of bee was employed to synthesize nanoparticles (NPs) of ZnO, CuO, and biosynthesized ZnO/CuO (BZC) nanocomposite via utilizing a green and simple approach. To validate the effective fabrication of BZC nanocomposite, various characterization measurements were applied. FTIR analysis identified the functional groups in charge of producing nanoparticles and nanocomposites. Moreover, the existence of ZnO and CuO XRD peaks suggests that the nanocomposites were successfully biosynthesized. The high-resolution XPS spectrum of the BZC nanocomposite's Zn2p3, Cu2p3, and O1s were observed. Our findings indicate the successful engineering of the prepared nanomaterials and BZC nanocomposite. Our findings indicate the successful engineering of the prepared nanomaterials and BZC nanocomposite. For Congo red (CR) fluorescent stain azo dye elimination in water, all adsorption parameters were examined at room temperature. Moreover, the adsorption experiments revealed the removal capacity for uptake CR dye using BZC nanocomposite (90.14mgg-1). Our results show that the BZC nanocomposite exhibited high removal capability for the adsorption of CR dye. The nanosphere adsorbent offered a simple, low-cost, and green approach for water purification and industrial wastewater control.

Innovative synthesis technique for high-performance dielectric resonator antennas: laser-induced shockwave sintering of potassium sodium niobate (KNN)

This study explored the synthesis and sintering of potassium sodium niobate (KNN) nanoparticles, emphasizing morphology, crystal structure, and sintering methods. The as-synthesized KNN nanoparticles exhibited a spherical morphology below 200 nm. Solid state sintering (SSS) and laser-induced shockwave sintering (LISWS) were compared, with LISWS producing denser microstructures and improved grain growth. Raman spectroscopy and x-ray diffraction confirmed KNN perovskite structure, with LISWS demonstrating higher purity. High-resolution x-ray photoelectron spectroscopy spectra indicated increased binding energies in LISWS, reflecting enhanced density and crystallinity. Dielectric and loss tangent analyses showed temperature-dependent behavior, with LISWS-3 exhibiting superior properties. Antenna performance assessments revealed LISWS-3’s improved directivity and reduced sidelobe radiation compared to SSS, attributed to its denser microstructure. Overall, LISWS proved advantageous for enhancing KNN ceramics, particularly in antenna applications.

Combined experimental and first principles look into (Ce, Mo) doped BiVO4

Here we investigated the effects of Ce and Mo doping on hydrothermally synthesized bismuth vanadate BiVO4 nanoparticles (NPs). The existence of monoclinic scheelite and tetragonal zircon phases of NPs was validated from Rietveld refinement of the powdered X-ray diffraction, room temperature Raman, and Fourier-transform infrared spectroscopy. The co-doping of Bi and V sites with respective Ce and Mo dopants in a mixed tetragonal zircon and monoclinic scheelite phases of BiVO4 lattice was corroborated from high-resolution transmission electron microscopy and X-ray photoelectron spectroscopy. The photoluminescence measurements revealed enhancement of photo-generated carrier recombination in (Ce, Mo) co-doped BiVO4 NPs which may have hampered its photocatalytic efficiency in degrading the methylene blue dye. The simulations based on Hubbard U corrected density functional theory (DFT+U) suggest that Mo and Ce co-doping introduced deep impurity states which may have facilitated the photo-generated carrier recombination detrimental to photocatalytic performance. The UV-vis diffuse reflectance measurements provided evidence for the presence of these defect states. In summary, this work may have presented a comprehensive experimental analysis of (Ce, Mo) doped BiVO4 supported by DFT simulations.

BN nanosheets/aramid nanofibers with pearl layered structure towards highly thermal conductive composites

This work reports a composite film using (3-Aminopropyl)triethoxysilane-modified boron nitride nanosheets (BNNS) incorporated in the aramid nanofibers (ANF) network via sol–gel method. High-resolution TEM, SEM, XPS, and XRD outcomes confirmed the imitation pearl layered structure—BNNSs as thermal conductive fillers were layer-by-layer overlapped on ANF. The reasonable coordination between interfaces and fillers stimulated the thermal conductivity (35.4 W (m·k)-1) of composite film i.e., 338.43 % higher than that of ANF. The composite film exhibited good cyclic thermal stability, high tensile strength (65.9 MPa), and high volume resistivity (2.424 × 1015 Ω∙cm).

Effect of graphene oxide and carbon black on the thermoelectric performance of niobium doped strontium titanate

Strontium titanate-based ceramics are promising n-type thermoelectrics due to their low cost and high thermal and chemical stability. Here, SrTi0.85Nb0.15O3 was prepared with carbon additions of electrochemically produced graphene oxide (eGO) and commercially available carbon black (CB). Ceramic samples were sintered at 1700 K under a reducing atmosphere. XRD, HR-TEM and Raman spectra confirmed the matrix phase was cubic perovskite; there were no carbon residues. By incorporating graphene oxide, the electrical conductivity increased nine-fold to 2818 S cm−1 at 300 K as a result of enhanced carrier mobility. In contrast, the carbon black samples exhibited low density and a small average grain size of ∼1 μm. High-resolution X-ray photoelectron spectroscopy revealed the presence of a large number of ionised impurities in the carbon black samples, which significantly enhanced scattering effects; low thermal conductivities of 1.7 W m−1 K−1 were achieved at 873 K. The work reveals that eGO promotes charge transport in SrTiO3, while CB significantly suppresses phonon transport. Both effects are relevant to the development of other thermoelectrics.

Encapsulated cementite enhances catalytic performance of carbon nanotubes for oxygen reduction reaction

Nonprecious-metal-based materials show great potential to be highly efficient catalysts for oxygen reduction reaction (ORR). There is still room for improvement in the performances of nonprecious-metal-based catalysts for ORR. In this paper, we investigated the catalytic performances of N-doped carbon nanotubes (CNTs) with encapsulated cementite (Fe3C@CNT) for ORR. The encapsulation structure was confirmed by scanning electron microscopy, transmission electron microscopy, high-resolution transmission electron microscopy, X-ray diffraction, and X-ray photoelectron spectroscopy analyses. The catalytic performances of Fe3C@CNT for ORR were investigated by cyclic voltammetry, linear sweep voltammetry, Tafel analysis, rotating disk electrode, and rotating ring-disk electrode tests. The results showed that both the onset potential and half-wave potential of Fe3C@CNT-catalyzed ORR were 60 mV higher than those of 20 wt% Pt/C catalyst. Fe3C@CNT catalyzed ORR mainly happened through a four-electron pathway. The long-time running stability of the Fe3C@CNT was also superior to that of the 20 wt% Pt/C catalyst. The eutectic layers between the CNTs and cementite enhanced the electron transfer from the inner-layer CNT to the surface-layer N-doped CNT. Calculations revealed that the iron and carbon in the cementite were in positive and negative electronic states, respectively. The encapsulated cementite promoted the formation of equipotential circles on the surface-layer CNT, which greatly enhanced the catalytic performance of the Fe3C@CNT for ORR. N-doped CNTs with encapsulated cementite show great potential to be high-performance catalysts for ORR.

Self-assembled graphene oxide thin films deposited by atmospheric pressure plasma and their hydrogen thermal reduction

This work uses an atmosphere-pressure plasma jet to obtain thin, homogeneous graphene oxide coatings. The films consisted of self-assembled graphene oxide (GO) layers, which were reduced by heat treatment under a reductive hydrogen atmosphere to obtain a reduced graphene oxide film. The electrochemical and photoelectrochemical analyses show that electrical conductivity increases after the reduction process; meanwhile, this process eliminates the p-type photoactivity of the graphene oxide film. The reduced graphene oxide X-ray diffraction pattern revealed the elimination of the signal at 2θ = 11° initially found in the graphene oxide film. The C1s and O1s high-resolution XPS analyses of the reduced graphene oxide film reveal a pronounced increase in the graphitic-like carbon (sp2), whereas a decrease in the organic-like carbon (sp3) and oxygenated species, such as C-OH, C-O-C, CO, and OCOH, initially found in the graphene oxide film.

Effects of polyoxymethylene dimethyl ethers (PODEn) on soot characteristics in isooctane inverse diffusion flames

Polyoxymethylene dimethyl ethers (PODEn, n = 1–3) such as dimethoxymethane (DMM) and PODE3 are considered highly promising alternative fuels due to their lack of C–C bonds and significant oxygen contents. Particularly, PODE3-blends with diesel have been proven to substantially reduce soot emissions and fuel consumption rates under optimized engine conditions, although the impact on soot nanostructure properties remains unclear. This study explored the effects of DMM and PODE3 on soot characteristics in isooctane (i-octane) inverse diffusion flames, focusing on soot morphology, soot nanostructure, soot nanocrystallite, and soot spectral features. To compare soot particles behavior, DMM and PODE3 blended as the isooctane substitute (by 20% and 40% volumetric fractions) were examined with various diagnostic techniques, including high-resolution transmission electron microscopy (HRTEM), X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS).The results showed that DMM and PODE3 contributed to a reduction in sooting tendency from i-octane flames, whereas the average soot mass decreased significantly as the PODE3 ratio increased, consistent with a higher oxygen concentration. Therefore, 20% PODE3/i-octane exhibited growing disorganized arrangements of soot particles with shorter fringes, smaller crystallite sizes, and a relatively lower degree of graphitization than 20% and 40% DMM additions. However, XPS analysis indicated that soot produced from PODE3/i-octane mixtures had less oxygen atoms because PODE3 has multiple –CH2O- chain groups that can convert oxygen into carbon monoxide with little soot production. Moreover, HRTEM, XRD, and Raman spectra analyses of 40% PODE3-doped flames confirmed an exceptional correlation with turbostratic soot structure, as manifested by the shortest fringe length, longest fringe tortuosity, more amorphous soot with the smallest crystallite dimensions, and least degree of graphitization.

Fabrication of hierarchical Mn-Co-P nanospheres as positive electrode material for ultra-stable asymmetric supercapacitor

Herein, the novel Mn-Co-P nano-spheres and acacia wood-derived activated carbon (ACWC) as positive and negative electrodes, respectively, were used to develop an ultra-stable asymmetric supercapacitor. The Mn-Co-P nano sphere was synthesized by a hydrothermal method to give distinct characterization morphology and electrochemical performance. Detail with regard to its physical and chemical properties of the active material coated on the nickel substrate are studied by X-ray diffraction, field-emission scanning electron microscopy, field-emission transmission electron microscopy, high-resolution X-ray photoelectron spectroscopy analyses, thermogravimetric analysis (TGA), and N2 adsorption-desorption isotherms. The electrochemical properties of the prepared materials were tested in electrolyte by cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), and electrochemical impedance spectroscopy (EIS). Results show that the Mn-Co-P electrode has a high specific capacity of 119.34 mAh g−1 at 0.5 A g−1 current density. The ACWC active carbon was prepared from acacia wood to give a high surface area of 1210 m2g−1, with a high specific capacitance of 225 F g−1 at 0.5 A g−1. Asymmetric supercapacitor devices based on the electrodes exhibit a high energy density of 36.2 Wh kg−1 at 850.00 W kg−1. In addition, outstanding cycling number stability of 93.3 % capacitance retention over 10,000 cycles was achieved using sodium sulphate (0.5 M) as an electrolyte.

Band alignment of γ-phase CuI/high-k Al2O3 heterointerface by X-ray photoelectron spectroscopy

Copper Iodide (CuI) has attracted considerable attention as a p-channel building block for advanced optoelectronic applications. Here, we determine the energy band alignment at the γ-phase CuI/high-k Al2O3 heterointerface by high-resolution X-ray photoelectron spectroscopy. The optical characteristics of the γ-phase CuI are studied by UV–Vis spectrophotometry and Raman spectroscopy, and the surface topography is evaluated by atomic force microscopic and scanning electron microscopic analysis. The energy band alignments with the valence band offset (VBO) and the conduction band offset (CBO) at the γ-phase CuI/high-k Al2O3 heterojunction are experimentally determined, which are also confirmed by using Anderson's rule measured by ultraviolet photoelectron spectroscopy. The interfacial charge transport dynamics across the heterointerface are systematically investigated, revealing a type I band alignment at the γ-phase CuI/high-k Al2O3 heterojunction with the higher VBO of 2.93 ± 0.05 eV than the CBO of 0.65 eV ± 0.05 eV with band bending effect. Thus, this work can provide valuable information on the determination of the energy band alignment at the metal halide/high-k Al2O3 heterointerface for designing high performance optoelectronic applications.

Influence of light, heat and humidity on MAPbI3/Si interface stability

X-ray photoelectron spectroscopy (XPS) was used to examine the MAPbI3/Si interface (MA = methylammonium) before and after 45 days of exposure to light, heat stress at 85 °C or 50% relative humidity (RH). From the survey XPS spectra it follows that under these external influences, changes in the I/Pb ratio, indicating the presence of the PbI2 phase as a degradation product, do not go beyond 12%. These results were confirmed by measurements of high-resolution XPS spectra in the energy ranges of Pb 4f, I 3d and valence band signals, which do not show significant high-energy shifts towards the energy position of the PbI2 reference spectra.

Understanding thermodynamic stability and carbothermal reduction in SiOC

This study explores the phase evolution, carbothermal reduction, and energetics in SiOaCb derived from the pyrolysis of trimethylsilyl terminated polyhydromethylsiloxane (PHMS-TMS) from 1200 to 1600 °C. High-resolution X-ray photoelectron spectroscopy (XPS) shows notable differences in the constituent bond arrangement between the more Si-rich SiOC ceramics and the more C-rich SiOC ceramics, which subsequently affects the microstructure of the SiOC systems. Carbothermal reduction starts at lower temperatures than previously reported and indicates no phase separation of SiOC or formation of SiO2 nanodomains. The thermodynamic stability of the thus-obtained SiOC ceramics is evaluated using a Gibbs free energy minimization method. The results suggest that differences in silicon mixed bonding environments and their relative amounts (SiO2C2, SiOC3, or SiC4) lead to differences in thermodynamic stability.

Iridium nanoparticles supported on polyaniline nanotubes for peroxidase mimicking towards total antioxidant capacity assay of fruits and vegetables

In this study, a straightforward approach is presented for the first time to anchor Ir nanoparticles on the surface of uniform polyaniline (PANi) nanotubes (NTs), which can be used as an efficient peroxidase (POD)-like catalyst. The morphology and chemical structure of the PANi-Ir nanocomposite are characterized by scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), X-ray diffractometer (XRD), Raman and X-ray photoelectron spectroscopy (XPS) measurements. Owing to the strong interaction between Ir nanoparticles and PANi, a remarkable catalytic enhancement is achieved compared to the bare Ir black catalyst and individual PANi NTs, dominating withan electron transfer mechanism. Furthermore, an efficient colorimetric sensor for ascorbic acid (AA) is developed with a low detection limit of 1.0 μM (S/N = 3), and a total antioxidant capacity (TAC) sensing platform is also constructed for the rigorous detection and analysis of fruits and vegetables.

Anisotropic etching behavior and topography formation mechanism of silicon solar cell surface textured by atmospheric plasma

Atmospheric plasma etching (APE) has been used to texture Si surfaces due to anisotropic material removal capability. Controlling features and size of the light-trapping structure are keys to improving the reflection performance of silicon (Si) solar cells, which need to fully understand the interfacial etching behavior and the microscopic topography formation mechanism of the Si surface. In this study, microwave plasma with a temperature below 100 °C is employed to investigate the dependence of microstructure evolution on the O/F atom ratios in plasma. The results show that as the O/F atom ratios increase, the microstructure of the Si surface changes from square opening pits to spherical opening pits. High-resolution transmission electron microscopy and x-ray photoelectron spectroscopy analyses indicate that the exciting F atoms dominate the orientation-selective etching process, causing the formation of square opening pits. The CFx and C2 radicals induce the generation of the Si interface reactive layer, resulting in the occurrence of amorphous layers and termination of the non ⟨111⟩-crystal face in APE. The exciting O atoms preferentially occupy the active site of Si surfaces, causing the isotropic etching and then the formation of spherical opening pits. In addition, the richer O atoms will weaken the anisotropic etching ability of F atoms, resulting in the etched surface trends’ flattening. The insight into anisotropic etching behavior and topography formation mechanism of the silicon surface textured by atmospheric plasma is valuable for developing a new texturing approach to silicon solar cells.

New Y0.045Ni0.045Fe2.91O4 nanowires decorated over mesoporous silica for crystal violet removal: Response surface methodology optimization, kinetics, and isothermal studies

Recently, there has been considerable interest in developing an efficient, easily separable, cost-effective, and environmentally friendly catalyst for treating toxic environmental pollutants. In this study, we successfully designed yttrium–nickel-doped magnetite nanowires (Y0.045Ni0.045Fe2.91O4) and their mesoporous silica (MS)-coated composite (Y0.045Ni0.045Fe2.91O4/MS) using a simple coprecipitation method. The resulting composite demonstrated effective adsorption and photocatalytic degradation of crystal violet (CV) dye under sunlight. Various instrumental characterization techniques were employed to assess the nanowires' morphological, chemical, and surface functional properties and their composite. The existence of metal–oxygen bonds in Y0.045Ni0.045Fe2.91O4 within the 500–800 cm−1 range was verified through FTIR analysis. According to the Brunauer–Emmett–Teller analysis, the composite exhibited a surface area of 285 m2/g, a pore volume of 0.436 cm³/g, and an average pore width of 5 nm. The composite's high surface area and mesoporous nature underscored its porous structure, confirming its enhanced adsorption capacity for contaminants. High resolution XPS spectrum justified the presence of surface silanol groups (Si–OH) which are responsible for adsorption phenomena. Photocatalytic experiments revealed that Y0.045Ni0.045Fe2.91O4 nanowires and their composites achieved 89% and 90% degradation rates for CV dye within 60 and 10 min, respectively. The removal efficiency was assessed under optimized conditions of pH (8), dose (15 mg), time (60 and 10 min), and concentration (10 mg/L). Statistical analysis revealed that pH significantly impacted CV dye removal because functional group activation varied at different pH values. To elucidate the adsorption mechanism and kinetics, the Temkin isotherm model and pseudo-second-order kinetics model (R2 = 1.996 mg min−1) were the best fit for the composite. Furthermore, approximately 99% of the nanowires were magnetically separated from the reaction mixture in an external magnetic field. The demonstrated synergy of efficient adsorption–photocatalysis, coupled with easy recovery, suggests that innovatively designed nanomaterials are optimal for the water remediation of organic pollutants in wastewater.

Metal-Free Catalytic Conversion of Veratryl and Benzyl Alcohols through Nitrogen-Enriched Carbon Nanotubes

Nitrogen-rich carbon nanotubes NCNT700 and NCNT800 were prepared using the chemical vapor deposition method (CVD). The catalysts were characterized via high-resolution transmission electron microscopy (HRTEM) and X-ray photoelectron spectroscopy (XPS) analysis. Both the catalysts were found to have an inverted cup-stack-like morphology. The XPS analysis revealed that the catalysts are rich in pyridinic sites with variable amounts of nitrogen on their surface. The NCTN700, with a higher nitrogen content and more pyridinic sites on its surface, was found to be a good catalyst for the oxidation of benzyl and veratryl alcohols into respective aldehydes. It was observed that toluene and 4-methyl veratrole were also produced in this reaction. The amount of toluene produced was as high as 21%, with 99% conversion of benzaldehyde in the presence of NCNTs-700. The mechanistic pathway was revealed through DFT studies, where the unusual product formation of aromatic alkanes such as toluene and 4-methyl veratrole was explained during the reaction. It was astonishing to observe the reduced product in the reaction that proceeds in the forward direction in presence of a peroxide (tert-butyl hydroperoxide, TBHP). During the computational analysis, it was revealed that the reduced product observed in the reaction did not appear to proceed through a direct disproportionation reaction. Rather, the benzyl alcohol (the reactant) used in the reaction may undergo oxidation by releasing the hydrogen radicals. The hydrogen atoms released during the oxidation reaction appear to have been trapped on pyrrolic sites on the surface of catalyst and later transferred to the reactant molecules to produce toluene as a side product.