BEA Zeolite Research Articles

Efficient transformation of cyclohexanone to ε-caprolactone in the oxygen-aldehyde system over single-site titanium BEA zeolite

Ti x SiBEA zeolites prepared by a two-step post-synthesis method are applied in the liquid-phase Baeyer-Villiger oxidation of cyclohexanone to ε-caprolactone in the oxygen-aldehyde system. Such method of ε-caprolactone synthesis offers the application of milder reaction conditions with the catalytic system which transforms cyclic ketones into lactones in the presence of molecular oxygen and aldehyde. They are the source of in situ peracid formation. The Ti incorporation into SiBEA involves the formation of Ti(IV) (OSi) 4 as main species and small numbers of Ti(III) (OSi) 3 –O(H)–Si sites having Brønsted and Lewis acid properties. The acidity is a key factor for efficient transformation of cyclohexanone to ε-caprolactone in the BV oxidation depending on the titanium oxidation state and environment. Among all of the studied catalysts, the highest catalytic activity is observed for Ti 2.0 SiBEA zeolite. The active catalyst of the studied BV oxidation reaction is bi-functional, possessing both the acidic and redox properties, catalyzing different reaction stages. • The incorporation of Ti into the SiBEA framework evidenced by FTIR and NMR. • DR UV–vis and XPS showed the presence of framework tetrahedral Ti(IV). • Ti(IV) (OSi) 4 sites appeared as main redox centres. • Ti(III) (OSi) 3 –O(H)–Si sites possessed both Brønsted and Lewis acid properties. • The Ti x SiBEA catalysts applied in BV oxidation reaction have bifunctional character.

Nano-design of Zeolites Biomass Wastes Valorization: Dehydration of Lactic Acid into Acrylic Acid

The valorization of waste from biomass currently arouses great interest. In the present study we concentrate on the design of innovative BEA zeolite catalysts with applied metal nanoparticles - copper, vanadium and manganese for the dehydration of lactic acid to acrylic acid. Th e ab initio method based on density functional theory (DFT) was used to calculate the electron structure of the analyzed molecules. The non-local generalized gradient corrected functionals GGA-RPBE was used to in order to account for electron exchange and correlation. The cluster model was represented by a hierarchical zeolite M2Al2Si12O40H22 (M = Cu, V, Mn). Th e stabilization of the M-Ob-M dimer complex in the hierarchical structure of BEA, mechanism of adsorption of lactic acid on BEA zeolite with applied metal dimers and formation of acrylic acid on these zeolites were investigated. Th e examined metals form stable dimers interconnected by a bridge oxygen (Ob). Adsorption of lactic acid takes place in the vicinity of a dimer of M-Ob-M.The dehydration of lactic acid to acrylic acid in all cases consists in the separation of the hydroxyl group and creating a connection with a metal center of dimer and disconnection of a single hydrogen atom from the methyl group and its interaction with bridge oxygen of dimer.

Analysis of Ion-Exchanged ZSM-5, BEA, and SSZ-13 Zeolite Trapping Materials under Realistic Exhaust Conditions

An industry-defined evaluation protocol was used to evaluate the hydrocarbon trapping (HCT) and passive NOx adsorption (PNA) potential for BEA, ZSM-5, and SSZ-13 zeolites with ion-exchanged Pd or Ag. All materials underwent 700 °C degreening prior to exposure to an industry-derived protocol gas stream, which included NOx, ethylene, toluene, and decane as measured trapping species as well as common exhaust gasses CO, H2O, O2, CO2, and H2. Evaluation showed that BEA and ZSM-5 zeolites were effective at trapping hydrocarbons (HCs), as saturation was not achieved after 30 min of exposure. SSZ-13 also stored HCs but was only able to adsorb 20–25% compared to BEA and ZSM-5. The presence of Ag or Pd did not impact the overall HC uptake, particularly in the first three minutes. Pd/zeolites had significantly lower THC release temperature, and it aided in the conversion of the released HCs; Ag only had a moderate effect in both areas. With respect to NOx adsorption, the level of uptake was much lower than HCs on all samples, and Ag or Pd was necessary with Pd being notably more effective. Additionally, only Pd/ZSM-5 and Pd/SSZ-13 continue to store a portion of the NOx above 200 °C, which is critical for downstream selective catalytic NOx reduction (SCR). Hydrothermal aging (800 °C for 50 h) of a subset of the samples were performed: BEA, Pd/BEA, ZSM-5, Pd/ZSM-5, and Pd/SSZ-13. There was a minimal effect on the HC storage, ~10% reduction in capacity with no effect on release temperature; however, only Pd/SSZ-13 showed significant NOx storage after aging.

The isopropylation of naphthalene over a beta zeolite with BEA topology. The selectivity of the products

• Enhanced formation of unstable 1,4,6‐triisopropylnaphthane (1,4,6‐TriIPN) at low temperatures, and the increase of stable 1,3,6‐ and 1,3,7‐DIPN at higher temperatures. • The selectivities for TriIPN isomers keep constant during the reaction without their isomerization. • Enhanced selectivities for β,β‐diisopropylnaphthalene (β,β‐DIPN) in the initial stage of the catalysis. • New type of thermodynamic control favored the stable β,β‐DIPN over fresh catalyst. The isopropylation of naphthalene (NP) was carried out over a BEA zeolite (BEA38; SiO 2 /Al 2 O 3 = 38) focused on the selectivities for diisopropylnaphthalene (DIPN) and triisopropylnaphthalene (TriIPN) isomers. The isopropylation gave possible eight DIPN isomers including β,β- (2,6- and 2,7-), α,β- (1,3-, 1,6-, and 1,7-), and α,α- (1,4- and 1,5-). The catalysis over BEA works two types of controls: kinetic control operates to form predominantly bulky and unstable α,α-DIPN at low temperatures, and thermodynamic controls work for the predominant formation of the slim and stable β,β-DIPN at high temperatures, although the intermediately bulky and stable α,β-DIPN are the major products through both controls. The enhanced selectivities for β,β-DIPN were observed at the early stages of the catalysis in the range of 200−300 °C, which operate under new type of thermodynamic control over fresh catalyst through thermodynamically preferred transition states; however, they decreased with the increase in the selectivities for α,α- and α,β-DIPN, and converged after prolonged reaction period. The isopropylation of DIPN isomers gives TriIPN isomers: unstable and bulky 1,3,5- and 1,4,6-TriIPN with α,α,β-substitution, and stable and slim 1,3,7- and 1,3,6-TriIPN with α,β,β-substitution. The low temperatures favor the former isomers, whereas the selectivity for the latter isomers increases with increasing reaction temperature. These results indicate that TriIPN isomers principally form under kinetic control at low temperatures, and thermodynamic controls participate in the catalysis at high temperatures. The selectivities for TriIPN isomers kept constant during the reaction at all temperatures: 200, 250, and 300 °C. The catalysis occurs inside the BEA channels and allow even the formation of bulky 1,3,5- and 1,4,6-TriIPN; however, all isomers cannot be isomerized to the others in the channels and on the external surfaces. Severe coke-deposition occurred during the catalysis, particularly in the early stages; however, the catalyst is recovered by the calcination with a small change in catalytic activity.

Hydrodeoxygenation of guiacol over ion-exchanged ruthenium ZSM-5 and BEA zeolites

Ion exchanged Ru/ZSM-5 and Ru/BEA catalysts, prepared by replacing the extra framework NH4+ cations in zeolites with Ru3+ ions, are employed for the hydrodeoxygenation of guaiacol. The performance results indicate ion-exchanged Ru zeolites, with extremely low Ru contents (~0.2 wt%), possess a high intrinsic HDO activity compared to the catalysts prepared by the incipient wetness impregnation method. On the basis of TEM, FTIR, XPS and TPD analysis, the NH4+ ions in zeolite were substituted by Ru species, with metal particles entered the zeolite cages and finely dispersed on the support. These ion-exchanged Ru particles exhibit a strong electronic interaction with oxygen atoms of zeolite framework with a mixed Ru(0)-Ru(III) species observed in the reduced samples. In contrast, only Ru0 was detected in the reduced impregnated Ru/ZSM-5. The partial-reduced Ru species over the ion-exchanged Ru/ZSM-5 catalyst shows a high H2 adsorption activity facilitating the hydrogenation of guaiacol to the saturated products (such as 2-methoxycyclohexanol). In addition, ion-exchanged Ru-ZSM-5 and Ru-BEA catalysts present a similar normalized cyclohexane formation rate (based on the concentration of acid sites), suggesting the acid sites play a pivotal role in the deoxygenation of 2-methoxycyclohexanol to cyclohexane.

Impact of Mn addition on catalytic performance of Cu/SiBEA materials in total oxidation of aromatic volatile organic compounds

Dealuminated BEA zeolite (SiBEA) was chosen as a support of metal oxide(s) phase for catalytic combustion of volatile organic compounds (VOCs). Copper and/or manganese oxide(s) were deposited at various Cu/Mn molar ratios. Factors influencing the catalytic activity were found by chosen physicochemical methods, including XRD, XRF, low-temperature N2 adsorption, FT-IR, UV–Vis-DRS, STEM-EDX, XPS and H2-TPR. Depending on the chemical composition, CuO, (CuxMn3-x)1-δO4, Cu-doped Mn3O4 or Mn2O3 was formed as the dominant phase. The active phase particles were located mainly in the interparticle voids of the zeolite support. SiBEA gained Lewis acid sites after the introduction of the metal oxide phase, especially in the case of CuO deposition. The presence of copper in the catalytic system resulted in enhanced reducibility of the active phase, and in a consequence in high catalytic activity in the total oxidation of aromatic VOCs, which proceeds according to the Mars-van Krevelen mechanism. After the introduction of Mn, the co-existence of different valence forms was found due to the redox equilibrium: Cu2+ + Mn3+ = Cu+ + Mn4+. Definitely, the addition of Mn to Cu/SiBEA increased the number of available surface vacancies and had a beneficial effect on the catalytic performance.

A copper-impregnated BEA zeolite for adsorption and oxidation of aromatic species during vehicle cold starts

In this study, we prepared an effective cold-start hydrocarbon (HC) trap by impregnating BEA zeolites with copper. The resulting Cu-impregnated BEA zeolites allowed for effective HC trapping and, more desirably, low-temperature HC oxidation. An optimal Cu content (∼5 wt%) resulted in the highest cold-start test (CST) performance with respect to two representatives HCs, propene and toluene. The preferential adsorption of propene under wet conditions was key to achieving high efficiency (∼79 %). We found that the presence of Cu+ ions allowed the preferential adsorption of HCs, especially propene, and the CuO particles on the exterior surface (∼1−2 nm in size) could oxidize HCs at low temperatures (starting from ∼210 °C). Finally, a severe hydrothermal treatment at 800 °C was used to simulate long-term driving; the CST performance revealed that the adsorption ability for propene was dramatically decreased, whereas those of toluene, along with the oxidation ability, were still preserved.

Spectroscopic insight into carbon speciation and removal on a Cu/BEA catalyst during renewable high-octane hydrocarbon synthesis

Conversion of methanol and dimethyl ether (DME) to high-octane gasoline catalyzed by beta zeolite (BEA) provides an opportunity for the production of high-quality fuels from renewable carbon sources (e.g., gasified biomass). Recent research demonstrated that a Cu-modified BEA zeolite catalyst (Cu/BEA) offered advantages over the unmodified BEA catalyst due to multifunctional Cu species that enabled incorporation of co-fed H2, reactivation of light alkanes, and reduction of products from the aromatic hydrocarbon pool. The shift in hydrocarbon pool chemistry has the potential to influence the identity and relative composition of surface carbon species that are often linked to deactivation. A detailed understanding of these carbon species is important to develop an effective and efficient regeneration procedure that can enable the transition from fundamental catalyst development to commercial application. Here, we applied complementary ex situ and in situ characterization techniques to compare the structures of surface carbon species on post-reaction Cu/BEA and unmodified BEA catalysts. Both catalysts contained acyclic and aromatic hydrocarbons along with graphitic carbon species. However, the post-reaction Cu/BEA catalyst had a lower polycyclic aromatic content, and further, the graphitic species were more hydrogenated and defective. It was also found that the presence of Cu promoted carbon removal at lower temperatures than for unmodified BEA through activation of O2 by Cu oxide during thermal oxidation. The fundamental insight into the composition of surface carbon species enabled the design of an effective and efficient regeneration strategy for the DME homologation reaction over Cu/BEA, resulting in full recovery of the catalyst activity.

Ultrafast surfactant-templating of *BEA zeolite: An efficient catalyst for the cracking of polyethylene pyrolysis vapours

Introducing intracrystalline mesoporosity to zeolites is an effective way to reduce their diffusion limitations and enhancing their catalytic performance in reactions where large molecules are involved. The emergence of the so-called surfactant-templating technique has enriched the toolbox of methods to prepare mesoporous zeolites, in which amphiphilic molecules are used to assist in and direct the generation of mesopores in a pre-existing zeolite structure under alkaline conditions. We herein present ultrafast surfactant-templating of *BEA zeolite, which is achieved in just a few minutes with a tubular reactor that features fast heating. Two *BEA zeolites of the same Si/Al ratio, but differing in crystal size, are employed to demonstrate the concept. Tuning the interplay between the surfactant concentration and the alkalinity leads to the ultrafast generation of mesoporosity in the *BEA zeolite with the larger crystal size (BEA (L)) in 5 min; while it fails to generate uniform mesopores to the *BEA zeolite with the smaller crystal size (BEA (S)) under otherwise identical conditions. The ultrafast surfactant-templating of *BEA (S) is achieved only when it is partially dealuminated through a pre-treatment with acid. Our results provide new insights on the synergetic effect between the surfactant and the base that governs the surfactant-templating process and on how to produce intracrystalline mesoporosity with narrow pore size distribution under ultrafast conditions (2 min). The resultant mesoporous *BEA zeolites have been tested in the catalytic cracking of the vapours produced by pyrolyzing low-density polyethylene, a promising reaction for converting waste plastics into fuels. Improved selectivity towards aromatic hydrocarbons and light olefins is observed as a result of enhanced accessibility and availability of active sites, validating the superiority of the surfactant-templated *BEA zeolites.

High NH3-SCR reaction rate with low dependence on O2 partial pressure over Al-rich Cu-*BEA zeolite.

Dependence of NH3-SCR reaction rate on O2 partial pressure was investigated at 473 K over Cu ion-exchanged MOR, MFI, CHA and *BEA zeolites with varying “Cu density in micropores”. Among the zeolites, Cu–*BEA zeolite demonstrated promising potential as an effective catalyst for NH3-SCR over a wide range of O2 partial pressure.

Nano BEA zeolite catalysts for the selective catalytic cracking of n-dodecane to light olefins.

Nano BEA zeolite catalysts were synthesized and modified by desilication and then ion-exchanged with Co. The desilication was carried out using 0.1 M of NaOH. The synthesized and modified nano BEA catalysts were characterized via different characterization techniques. Ammonia temperature program desorption (NH3-TPD) and the pyridine Fourier transform infrared (pyridine-FTIR) were utilized to investigate the acidity of catalysts. X-ray diffraction (XRD), 27Al and 29Si nuclear magnetic resonance (NMR) spectroscopy techniques were used to examine the structure of the catalysts. The XRD patterns of the as-synthesized nano BEA catalysts were identical to that of the reference, while the NMR analysis revealed the distribution of silicon and aluminum in the BEA structure. The scanning electron microscope (SEM) analysis confirmed that the fabricated catalysts were less than 100 nm. The desilication and Co ion-exchange altered the acidity of the catalyst. The catalysts were evaluated in the cracking of sssssss to light olefins in the temperature range from 400 °C to 600 °C. The conversion increased with the increase in the reaction temperature for both catalysts; the conversion was above 90% for the Co-BEA catalyst at a temperature above 450 °C. The yield of light olefins also increased at higher temperatures for both catalysts, while at a lower temperature the yield to light olefins was ca. 40% over that of Co-BEA.

Influence of dendrimeric silica BEA zeolite towards acidity and mesoporosity for enhanced benzene methylation

Fibrous silica BEA zeolite (FBEA) was synthesized by microemulsion method and tested for benzene methylation. The FESEM and N 2 physisorption verified that the FBEA exhibited a dendrimeric silica fiber morphology with large surface area and high ratio of mesopores and micropore volume. While the FTIR pre-adsorbed pyridine revealed that the FBEA possessed low Brönsted acid sites compared to commercial beta zeolite. The catalytic testing at 300 °C showed that FBEA was catalytically active towards benzene methylation to produce toluene with 97.8% conversion and 55.5% yield. It is suggested that the fibrous morphology might increase the mesopores volume and reduce the acidity, hence, improves the benzene alkylation reaction.

Vapor phase acylation of guaiacol with acetic acid over micro, nano and hierarchical MFI and BEA zeolites

Vapor phase acylation of guaiacol with acetic acid was explored over a series of micro, nanocrystalline, and hierarchical MFI and BEA zeolites with different acidic and textural properties using a continuous flow reactor. The main products formed over these zeolites were i) guaiacol acetate, which is produced via O-acylation; ii) Hydroxymethoxyacetophenones (HMAPs), which are of pharmaceutical interest and mainly formed by C-acylation of guaiacol and to lesser extent by Fries rearrangement of guaiacol acetate and iii) catechol, which derives from the demethylation/demethoxylation of guaiacol. Both microcrystalline zeolites activity was poor because of the steric/diffusion limitation. Nanocrystalline and hierarchical MFI zeolites with improved accessibility and optimised acid strength and Lewis/Brønsted acid sites ratio were the most suitable catalysts for the continuous production of HMAPs. Although the guaiacol conversion slightly declines along the time on stream, the HMAPs selectivity and yield are enhanced due to deactivation affecting in higher extent to secondary reactions.

Alkene Epoxidations with H2O2 over Groups 4–6 Metal-Substituted BEA Zeolites: Reactive Intermediates, Reaction Pathways, and Linear Free-Energy Relationships

Rates and selectivities for alkene epoxidations depend sensitively on the identity of the active metal center for both heterogeneous and homogeneous catalysts. While group 6 metals (Mo, W) have gre...

Directing the Rate-Enhancement for Hydronium Ion Catalyzed Dehydration via Organization of Alkanols in Nanoscopic Confinements.

Alkanol dehydration rates catalyzed by hydronium ions are enhanced by the dimensions of steric confinements of zeolite pores as well as by intraporous intermolecular interactions with other alkanols. The higher rates with zeolite MFI having pores smaller than those of zeolite BEA for dehydration of secondary alkanols, 3‐heptanol and 2‐methyl‐3‐hexanol, is caused by the lower activation enthalpy in the tighter confinements of MFI that offsets a less positive activation entropy. The higher activity in BEA than in MFI for dehydration of a tertiary alkanol, 2‐methyl‐2‐hexanol, is primarily attributed to the reduction of the activation enthalpy by stabilizing intraporous interactions of the Cβ‐H transition state with surrounding alcohol molecules. Overall, we show that the positive impact of zeolite confinements results from the stabilization of transition state provided by the confinement and intermolecular interaction of alkanols with the transition state, which is impacted by both the size of confinements and the structure of alkanols in the E1 pathway of dehydration.

Directing the Rate‐Enhancement for Hydronium Ion Catalyzed Dehydration via Organization of Alkanols in Nanoscopic Confinements

AbstractAlkanol dehydration rates catalyzed by hydronium ions are enhanced by the dimensions of steric confinements of zeolite pores as well as by intraporous intermolecular interactions with other alkanols. The higher rates with zeolite MFI having pores smaller than those of zeolite BEA for dehydration of secondary alkanols, 3‐heptanol and 2‐methyl‐3‐hexanol, is caused by the lower activation enthalpy in the tighter confinements of MFI that offsets a less positive activation entropy. The higher activity in BEA than in MFI for dehydration of a tertiary alkanol, 2‐methyl‐2‐hexanol, is primarily attributed to the reduction of the activation enthalpy by stabilizing intraporous interactions of the Cβ‐H transition state with surrounding alcohol molecules. Overall, we show that the positive impact of zeolite confinements results from the stabilization of transition state provided by the confinement and intermolecular interaction of alkanols with the transition state, which is impacted by both the size of confinements and the structure of alkanols in the E1 pathway of dehydration.

In‐situ IR Spectroscopy Study of Reactions of C3 Oxygenates on Heteroatom (Sn, Mo, and W) doped BEA Zeolites and the Effect of Co‐adsorbed Water

AbstractThe reactions of acetone and hydroxyacetone over heteroatom doped BEA zeolites (Sn, Mo, and W) in the presence and absence of H2O vapor are investigated using infrared spectroscopy. Acetone is converted to mesityl oxide over Sn‐BEA exclusively. At higher temperatures, larger oxygenates such as phorones, aromatics, and coke form. The presence of co‐adsorbed water in Sn‐BEA suppresses tautomerization. H2O vapor is also beneficial for minimizing coke formation at high temperatures. Hydroxyacetone is converted into 2‐hydroxypropanal over Sn‐BEA, exhibiting high affinity to Sn sites up to 400 °C. Sn‐BEA catalyzes conversion of hydroxyacetone into the enol in the absence of H2O, but exposure to H2O induces the formation of 2‐hydroxypropanal and subsequent conversion to acrolein. The Lewis acid descriptors are used to rationalize the reaction pathways. For the isomerization of hydroxyacetone into 2‐hydroxypropanal, the hardness of acid sites influences the reaction and correlates with the overall Lewis acidity of the catalysts, respectively. However, the size of the exchanged metal significantly affects aldol condensation, where keto and enol forms of acetone adsorb to active sites simultaneously.

Hot-Electron Photodynamics in Silver-Containing BEA-Type Nanozeolite Studied by Femtosecond Transient Absorption Spectroscopy.

Silver cations were introduced in nanosized BEA-type zeolite containing organic template by ion-exchange followed by chemical reduction towards preparation of photoactive materials (Ag0 -BEA). The stabilization of highly dispersed Ag0 nanoparticles with a size of 1-2 nm in the BEA zeolite was revealed. The transient optical response of the Ag-BEA samples upon photoexcitation at 400 nm was studied by femtosecond absorption. The photodynamic of the hot electrons was found to depend on the sample preparation. The lifetime of the hot electrons in the Ag-BEA samples containing small Ag nanoparticles (1-2 nm) is significantly shortened in comparison to bear Ag nanoparticles with a size of 10 nm. While for the larger Ag nanoparticles, the energy absorbed in the conduction band is decaying by electron-phonon coupling into the metal lattice, the high surface-to-volume ratio of the small Ag nanoparticles favors the dissipation of the energy of the hot electrons from the metal nanoparticles (Ag0 ) towards the zeolitic micro-environment. This finding is encouraging for further applications of Ag-containing zeolites in photocatalysis and plasmonic chemistry.

Catalytic hydrogenation, hydrocracking and isomerization reactions of biomass tar model compound mixture over Ni-modified zeolite catalysts in packed bed reactor

Gas-phase conversion of a model mixture of biomass tar (5 wt% naphthalene and 95 wt% of 1-methylnaphthalene) into 2-methylnaphthalene liquid product and ethylene and propane gas mixture was carried out over different zeolites and metal promoted zeolites in a packed-bed reactor for the first time. In the present work, a series of MFI (H-ZSM-5), BEA (H-β), FAU (H-Y, H-USY), and MOR (H-Mordenite) zeolites were investigated. The effect of Ni metal addition on the promotion of parent zeolite catalysts was studied. The most successful catalysts were characterized by BET, ICP-AES, XRD, HRSEM, STEM-HAADF, and STEM-BF with EDXS, NH3-TPD, H2-TPR, TGA, and pyridine-DRIFT techniques. The superior performance in comparison to the other studied catalysts was established over the 5 wt%Ni/H-ZSM-5 (SiO2/Al2O3 = 30) with 96.2 mol% of selectivity to 2-methylnaphthalene in the liquid phase, 90 mol% total conversion with the highest part (82.9 wt%) of ethylene and propane in the gas phase after 24 h time-on-stream. This high catalytic performance of the 5 wt%Ni/H-ZSM-5 catalyst can be attributed to the presence of the high mesopore volume, pore diameter, and high mesopore surface area, the existence of the redox active sites, and the presence of strong Lewis acid sites due to synergetic interaction between Ni metal species and zeolite acid support. Based on the product distributions observed, the reaction scheme of the conversion of biomass tar model mixture of naphthalene and 1-methylnaphthalene over studied catalysts was proposed. Our catalytic results obtained over pristine and Ni-modified zeolite catalysts shed light on the potential use of these catalysts in the biomass tar valorization process under atmospheric pressure.

Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V2O5 Surface–DFT Studies

Vanadium-based catalysts, in which vanadium is present either as bulk V2O5 or as isolated species, are active in numerous oxidation reactions. In the present study, vanadium speciation and the possibility of its introduction in various forms (V=O, V–OH, V(=O)(–OH)) into the structurally different crystallographic positions in BEA zeolite was considered by means of Density Functional Theory (DFT). Out of nine nonequivalent positions, T2 and T3 positions are the most preferred. The former may accommodate V=O or V–OH, the latter V–OH or V(=O)(–OH). The structural and electronic properties of all possible centers present in the BEA zeolite are then compared with the characteristics of the same species on the most abundant (010) V2O5 surface. It is demonstrated that they exhibit higher nucleophilic character when introduced into the zeolite, and thus, may be more relevant for catalysis.