Visible-Light-Active Unsymmetrical Squaraine Dyes with Pyridyl Anchoring Groups for Dye-Sensitized Solar Cells.

Visible-light-active alkyl group-wrapped unsymmetrical squaraine dyes SD1-SD3 were synthesized, featuring an indoline donor and pyridine and carboxylic acid anchoring groups. Their photophysical, electrochemical, and photovoltaic characteristics were examined by fabricating a dye-sensitized solar cell (DSSC) device. Both carboxylic acid and pyridine anchoring groups containing squaraine dyes SD3 and SD2 possess similar photophysical and electrochemical characteristics. However, their photovoltaic performances were completely different. The SD3 dye with the carboxylic acid anchoring group displayed a DSSC device efficiency of 7.20% (VOC 0.81 V; JSC 12.29 mA/cm2) using iodolyte (I-/I3-) electrolyte, compared to SD1 (VOC 0.659 V; JSC 4.97 mA/cm2; and η - 2.34%) and SD2 (VOC 0.629 V; JSC 1.68 mA/cm2; and η - 0.84%), which were featured with pyridyl anchoring groups. These results were attributed to dye loading on the Lewis and Brønsted acidic sites of TiO2 and the importance of aggregated structures for photocurrent generation. In the incident photon-to-current efficiency (IPCE) analysis, SD1 dye-sensitized devices exhibited photocurrent generation from both monomeric and aggregated dyes on the TiO2 surface. In contrast, SD2 showed photocurrent generation solely from aggregated states. Despite the introduction of long alkyl chains to reduce dye aggregation and charge recombination, the results indicated preferential charge injection from only the aggregated SD2 dye on TiO2. Fluorescence-quenching experiments indicated an efficient charge transfer from the aggregated SD2 dye to TiO2 compared to that of the monomeric dye. Cosensitization, a method to enhance the light-harvesting efficiency and photocurrent generation in DSSCs, was explored by simultaneously cosensitizing pyridyl-based dyes (SD1 and SD2) with a blue-colored carboxylic acid-based squaraine dye SD4. IPCE analysis demonstrated that both SD1 and SD4 contributed to generating a photocurrent of 9.11 mA/cm2. The sequential cosensitization of SD1 and SD4 with the coadsorbent CDCA showed the highest performance, with a VOC of 0.663 V, a JSC of 11.43 mA/cm2, and an efficiency (η) of 5.20%.

Active Site Engineering and Theoretical Aspects of "Superhydrophilic" Nanostructure Array Enabling Efficient Overall Water Electrolysis.

The rational design of noble metal-free electrocatalysts holds great promise for cost-effective green hydrogen generation through water electrolysis. In this context, here, the development of a superhydrophilic bifunctional electrocatalyst that facilitates both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) in alkaline conditions is demonstrated. This is achieved through the in situ growth of hierarchical NiMoO4 @CoMoO4 ·xH2 O nanostructure on nickel foam (NF) via a two-step hydrothermal synthesis method. NiMoO4 @CoMoO4 ·xH2 O/NF facilitates OER and HER at the overpotentials of 180 and 220 mV, respectively, at the current density of 10 mA cm-2 . The NiMoO4 @CoMoO4 ·xH2 O/NF ǁ NiMoO4 @CoMoO4 ·xH2 O/NF cell can be operated at a potential of 1.60 V compared to 1.63 V displayed by the system based on the Pt/C@NFǁRuO2 @NF standard electrode pair configuration at 10 mA cm-2 for overall water splitting. The density functional theory calculations for the OER process elucidate that the lowest ΔG of NiMoO4 @CoMoO4 compared to both Ni and NiMoO4 is due to the presence of Co in the OER catalytic site and its synergistic interaction with NiMoO4 . The preparative strategy and mechanistic understanding make the windows open for the large-scale production of the robust and less expensive electrode material for the overall water electrolysis.

Can Li Atoms Anchored on Boron- and Nitrogen-Doped Graphene Catalyze Dinitrogen Molecules to Ammonia? A DFT Study.

The most successful electrochemical conversion of ammonia from dinitrogen molecule reported to date is through a Li mediated mechanism. In the framework of the above fact and that Li anchored graphene is an experimentally feasible system, the present work is a computational experiment to identify the potential of Li anchored graphene as a catalyst for N2 to NH3 conversion as a function of (a) minimum number of Li atoms needed for anchoring on graphene sheets and (b) the role of chemical modification of graphene surfaces. The studies bring forth an understanding that Li anchored graphene sheets are potential catalysts for ammonia conversion with preferential adsorption of N2 through end-on configuration on Li atoms anchored on doped and pristine graphene surfaces. This mode of adsorption being characteristic of Nitrogen Reduction Reaction (NRR) through enzymatic pathway, examination of the same followed by analysis of electronic properties demonstrates that tri-Li atoms (Tri Atom Catalysts, TACs) are more efficient as catalysts for NRR as compared to two Li atoms (Di Atom Catalysts, DACs). Either way, the rate determining step was found to be *NH2 →*NH3 step (mixed pathway) with ΔGmax =1.02 eV and *NH2 -*NH3 →*NH2 step (enzymatic pathway) with ΔGmax =1.11 eV for 1B doped TAC and DAC on graphene sheet, respectively. Consequently, this work identifies the viability of Li anchored graphene based 2-D sheets as hetero-atom catalyst for NRR.

Sulfonated Zinc Phthalocyanine Coating as an Efficient and Ecofriendly Corrosion Inhibitor for Copper Surfaces: An In Silico Led Design and Its Experimental Validation.

The current study highlights the successful integration of an in silico design with experimental validation to create a highly effective corrosion inhibitor for copper (Cu) surfaces. The synthesized sulfonated zinc phthalocyanine (Zn-Pc) is electrochemically characterized and demonstrates an impressive 97% inhibition efficiency, comparable to the widely used industrial corrosion inhibitor, BTA, for Cu surfaces. The corrosion inhibition is comprehensively analyzed through potentiodynamic polarization and impedance spectroscopy techniques, supported by their respective equivalent circuits. Furthermore, the sample undergoes thorough characterization using scanning electron microscopy, energy-dispersive X-ray analysis, X-ray photoelectron spectroscopy, contact angle measurements, and atomic force microscopy. Density functional theory calculations reveal that sulfonated Zn-Pc exhibits the highest interaction energy, underscoring its exceptional inhibition properties. These results open possibilities for utilizing computational methods to design and optimize corrosion inhibitors for protection of Cu surfaces.

Catalyst-Assisted Selective Vinylation and Methylallylation of a Quaternary Carbon Center Using tert-Butyl Acetate.

The In(OTf)3-catalyzed α-vinylation of various hydroxy-functionalized quaternary carbon centers using in situ generated isobutylene from tert-butyl acetate is presented as a novel synthetic methodology. Moreover, tert-butyl acetate is a nonflammable feed stock and is a readily available source for the in situ production of vinyl substituents, as demonstrated by the vinylation reaction with quaternary hydroxy/methoxy compounds. Moreover, an excellent selectivity for methylallylation over vinylation was obtained with Ni(OTf)2 as a catalyst. In the case of peroxyoxindole, methylallyl-functionalized 1,4-benzoxazin-3-one derivatives were formed through the sequential rearrangement of peroxyoxindole followed by the nucleophilic attack by isobutylene. The detailed mechanism for this reaction and rationalization for the selectivity are provided using kinetics and density functional theory studies.

Quantum dot (Aun/Agn, n = 3-8) capped single lipids: interactions and physicochemical properties.

Realizing the potential of nano-hybrid biomaterials in various applications (nanoprobes to drug delivery), special attention has been devoted towards their synthesis and development. Nonetheless, several questions pertaining to the interface chemistry between the constituent entities (biomolecules and organic/inorganic part) of these hybrids, still remain unresolved. Keeping these unsolved issues in mind, the present theoretical investigation focuses on determining the electronic/physicochemical properties and interactions within gold and silver quantum dot-capped single lipid molecules. Quantum dots of varying sizes and shapes have been chosen and then coupled with lipid molecules (1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine (DMPE), 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol, sodium salt (DMPG)), at the choline/glycerol, carboxylate and phosphate site. It has been identified that Au Qds interact strongly as compared to Ag clusters. In addition to the type, the shape and size of the Qd also influences their attachment with lipids. Among various sites, the phosphate site provides a considerably stronger platform for the coupling of Qds. On the other hand, attachment at the choline site leads to significantly lower interaction energies. The trend noted in interaction energies coincides with the structure-electronic property analysis (interatomic bond distances, charge transfer, PO2- stretching frequencies), which further helps in deducing the nature of interactions. The molecular dynamics simulations performed on selected Qd-lipid complexes established that the Qd interacting with lipids at the phosphate site remains fairly stable at room temperature without undergoing fragmentation into individual components. On the other hand, at the choline site, the Qd-to-lipid coupling is unstable and therefore they experience disintegration at 300 K temperature. Additionally, a unique glycerol-to-phosphate site crossover is evidenced, which reaffirms that the phosphate site is selectively preferred by Qds for binding with lipid molecules.

Lewis Acid-Catalyzed Chemodivergent and Regiospecific Reaction of Phenols with Quaternary Peroxyoxindoles.

The indium-catalyzed regiospecific coupling of substituted phenol derivatives and quaternary peroxyoxindoles for the synthesis of C2 or C4 benzoxazin-3-one-substituted phenols via skeletal rearrangement is described. This reaction is demonstrated with 17 examples with good yields and diverse aryl substituents. In contrast to the indium-catalyzed reaction, the Cu(OTf)2-catalyzed reaction of the phenol with quaternary peroxyoxindoles afforded C2 or C4 2-oxindole-substituted phenol derivatives. This diverse catalytic reaction generated various biologically important phenol-substituted 2-oxindole derivatives directly without any skeleton rearrangement and was demonstrated with 19 examples in high yield. The regiospecificity and the reaction pathways were explained with the support of density functional theory (DFT).

Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters.

Surface functionalization through adsorption of ligands or non-metal atoms is considered to be an interesting and viable approach for tuning the physicochemical properties of gold clusters. Highly stable and magic numbered electronic configurations of thiolate protected gold clusters such as Au25(SR)18, Au38(SR)24etc. with intriguing properties are the direct manifestation of the rich chemistry of the Au-S interface. The present investigation discerns the CO oxidation activity of structurally well characterized sulphur functionalized gold cluster anions AumS4-, m = 6-10. To establish an in-depth understanding, their activities are analyzed and compared with the corresponding pristine gold clusters. It is seen that sulphur functionalization irrespective of a closed or open shell nature leads to a significant decrease in the O2 adsorption energies on the anionic gold clusters. However, in sharp contrast to O2 adsorption, surface functionalization gives rise to multifarious catalytic behavior in AumS4- clusters with catalytic activity ranging from low (for Au6S4-, Au8S4-) to moderate (for Au9S4-, Au10S4-) to very high (for Au7S4-) for CO oxidation. It is interesting to note that the closed shell Au7S4- and Au9S4- clusters with poor O2 adsorption show remarkably low activation barriers and enhanced catalytic activity as compared to the open shell AumS4- clusters with an odd number of electrons. In particular, in the case of Au7S4- the lowest activation energy barriers of 0.01 and 0.21 eV are obtained, making the CO oxidation reaction facile. Moreover, ab initio molecular dynamics are performed to confirm the enhanced catalytic behaviour of Au7S4- and its dynamical stability during the desorption of CO2 molecule from its surface.

Au26: a case of fluxionality/co-existence.

The Au26 cluster is one of the widely studied gold clusters in the size range of n = 21-30. It has been proposed in a more recent combined experimental and theoretical study that the neutral Au26 cluster is fluxional. The fluxionality of a cluster is relevant to its catalytic applications. In this context, to explore the extent of fluxionality, Born Oppenheimer Molecular Dynamical (BOMD) simulations are carried out on experimentally and theoretically proposed fluxional Au26 conformations (three compact or core-shell structures and a high symmetry cage structure). The simulations reveal that the high energy golden tube outperforms the ground state structure (compact C2v conformation) as well as the other two low-symmetry compact conformations in terms of thermal stability. The enhancement in the thermal stability is explained on the basis of structural integrity imposed by the open skeleton of shortest bond distances within Au26-Tube. In addition to this, the homogeneous distribution of charges and the strong s-d hybridization exhibited by FMOs are seen to play a pivotal role in increasing the stability of Au26-Tube. The present investigation also reveals that the characteristic fluxionality proposed to exist in the Au26 system is noted only above 400 K and it is missing at room temperature. The simulations also bring forth the question of how relevant a ground state conformation is at working temperatures.

Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study.

Using periodic density functional theory-based calculations, in the present study, we address the chemical bonding between aluminium clusters (Aln, n = 4-8 and 13) and monovacant defective graphene. The adsorption strength of the above-mentioned aluminium clusters is fivefold (∼3 to 5 eV) higher on defective graphene as compared to the earlier reported values on non-defective graphene and BN-doped graphene. The Bader charge analysis and different charge densities reveal that this adsorption is driven by significant charge transfer from the Al clusters to defective graphene. Thus, chemisorbed Al clusters demonstrate high activity towards dissociative adsorption of molecular hydrogen.

Endohedrally doped gold nanocages: efficient catalysts for O2 activation and CO oxidation.

Gold nanocages are the most attractive catalytic materials as all the atoms in the cage type clusters reside on the surface, making them available for chemisorption by reacting molecules. Due to a hollow space at the center, their chemical and catalytic properties can be tuned effectively and easily by endohedral doping. While a significant experimental and theoretical understanding is currently available on the structural and electronic properties of doped gold cages, very little information is available on their reactivity and catalytic behavior. In the present work, with the help of density functional theory calculations we demonstrate that endohedral doping leads to a notable increase in the binding energy of molecular oxygen on the gold nanocages. The enhancement in the O2 binding energy on the doped gold cages is also confirmed by a significant decrease in the Au-O and an increase in the O-O bond lengths, corroborated by a red shift (∼250 cm(-1)) in the O-O stretching frequency as compared to the pristine cage. Furthermore, interestingly, the doped gold cages show very low activation barriers for the environmentally important CO oxidation reaction as compared to the pristine gold cage. Importantly, the decrease in the barrier height is comparatively greater for the rate limiting step of O-O-C-O intermediate formation and as a result the CO oxidation is expected to be more facile on the doped gold cages. Thus, the current study highlights the role of heteroatom doping in imparting new chemical and catalytic properties to gold cages and is expected to spur further research in the design of efficient gold nanocatalysts.

N2 activation on Al metal clusters: catalyzing role of BN-doped graphene support.

The successful sustenance of life demands an ambient abiotic process for N2 activation and dissociation. The Bosch-Haber process remains the only abiotic and synthetic means for N2 activation and its fixation. Metal nanoclusters have been recently reported for activating molecular nitrogen. Interestingly, the metal clusters explored so far for N2 activation are free clusters and, hence, are practically not applicable by experimental chemists. Using density functional theory (DFT) based methodology, we propose a potential catalytic system for di-nitrogen activation, viz. supported Al clusters. Al clusters supported on BN doped graphene sheets are seen to activate N2 molecule with a red shift in the N-N stretching frequency up to 874 cm-1 with activation barriers as low as 1.14 eV.

Stretching the threshold of reversible dynamics in silicon clusters: A case of carbon alloyed Si6.

Silicon clusters with 3-50 atoms undergo isomerization/reversible dynamics or structural deformation at significantly lower temperatures of 350 K-500 K. Through Born Oppenheimer Molecular Dynamical (BOMD) simulations, the current study demonstrates that carbon alloying enhances the thermal stability of a silicon cluster. The study is carried out on a Si6 cluster which has been recently reported to undergo reversible dynamical movements using aberration-corrected transmission electron microscopy. Present BOMD simulations validate the experimentally observed reversible atomic displacements (reversible dynamical movements) at finite temperatures which are seen to persist nearly up to 2000 K. Carbon alloying of Si6 is seen to stretch the threshold of reversible dynamics from 200 K to 600 K depending upon the alloying concentration of carbon in the cluster.

Metal-Organic Frameworks for Enhanced Hydrogen Generation from Syngas: A Density Functional Theory Approach.

Although methane poses environmental concerns, it is employed in hydrogen production processes such as steam-methane reforming (SMR), which has an issue of by-products released. Initiatives are being pursued to address CO and CO2 emissions using carbon capture methods, with the goal of minimizing environmental harm while improving pure hydrogen generation from syngas. In this study, porous coordination network (PCN-250) has been studied for its selective adsorption property towards CO, CO2 and H2O as syngas mixture to obtain pure hydrogen. For this purpose, the trimetallic cluster node Fe2M (where Fe2 represents the 3+ oxidation state and M is Cr(II), Mn(II), Fe(II), Co(II), Ni(II), and Zn(II)) has been considered. Fe(III) in combination with metal atoms like Cr(II), Co(II), or Ni(II) has been found to exhibit enhanced adsorption properties towards CO, CO2 and H2O. The molecule with the strongest interaction was found to be H2O over Fe(III)2Zn(II) cluster and weakest interaction was found between H2 and Fe(III)2Ni(II). Charge transfer, natural bond orbital (NBO) and spin density analyses reveal the electronic structural properties of this combination, leading to enhanced adsorption of CO and CO2.

Surface Electronic Properties-Driven Electrocatalytic Nitrogen Reduction on Metal-Conjugated Porphyrin 2D-MOFs.

Two-dimensional (2D) metal organic framework (MOF) or metalloporphyrin nanosheets with a stable metal-N4 complex unit present the metal as a single-atom catalyst dispersed in the 2D porphyrin framework. First-principles calculations on the 3d-transition metals in M-TCPP are investigated in this study for their surface-dependent electronic properties including work function and d-band center. Crystal orbital Hamiltonian population (-pCOHP) analysis highlights a higher contribution of the bonding state in the M-N bond and antibonding state in the N-N bond to be essential for N-N bond activation. A linear relationship between ΔGmax and surface electronic properties, N-N bond strength, and Bader charge has been found to influence the rate-determining potential for nitrogen reduction reaction (NRR) in M-TCPP MOFs. 2D Ti-TCPP MOF, with a kinetic energy barrier of 1.43 eV in the final protonation step of enzymatic NRR, shows exclusive NRR selectivity over competing hydrogen reduction (HER) and nitrogenous compounds (NO and NO2). Thus, Ti-TCPP MOF with an NRR limiting potential of -0.35 V in water solvent is proposed as an attractive candidate for electrocatalytic NRR.

Synergistic Effect of Lactam and Pyridine Nitrogen on Polysulfide Chemisorption and Electrocatalysis in Lithium Sulfur Batteries.

Sulfur undergoes various changes, including the formation of negative charge-bearing lithium polysulfides during the operation of Li-S batteries. Dissolution of some of the polysulfides in battery electrolytes is one of the reasons for the poor performance of Li-S batteries. The charge injection into the sulfur and polysulfides from the electrode is also a problem. To address these issues, a small-molecule additive, 3,6-di(pyridin-4-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione, was designed and synthesized with carbonyl oxygen atoms and two types of nitrogen. The pyridinic nitrogen increases the electronegativity of the carbonyl oxygen atoms. The pyridinic nitrogen, carbonyl oxygen, and lactam nitrogen provide multiple binding sites concurrently to the polysulfides, which increases the binding efficiency between the additive and polysulfides. A control molecule without the pyridine moiety displayed decreased binding to lithium polysulfides. Furthermore, the band edges of lithium polysulfide and 3,6-di(pyridin-4-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione are commensurate for efficient charge transfer between them, leading to the efficient electrocatalysis of lithium polysulfides. The cyclic voltammogram of the Li-S battery fabricated with 3,6-di(pyridin-4-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione exhibited sharp and well-defined peaks, confirming the formation of Li2Sy (where y varies between one and eight) from S8. These Li-S batteries showed a specific capacity of 950 mA h/g at 0.5 C, with a capacity retention of 70% at the 300th cycle. The pyridine-free control molecule, 3,6-diphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione, showed relatively poor performance in a Li-S battery.

Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling.

In a step towards understanding the structure-property relationship among Synthetic Cathinones (SCs), a combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking and molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs to their biological activity. The results from DFT and molecular docking studies correlate well with each other explaining the biological activity trends of the studied SCs. Quantum mechanical descriptors viz. polarizability, electron affinity, ionization potential, chemical hardness, electronegativity, molecular electrostatic potential, and ion interaction studies unravel the distinguishingly reactive nature of Group D (pyrrolidine substituted) and Group E (methylenedioxy and pyrrolidine substituted) compounds. According to ADMET analysis, Group D and Group E molecules have a higher probability of permeating through the blood-brain barrier. Molecular docking results indicate that Phe76, Ala77, Asp79, Val152, Tyr156, Phe320, and Phe326 constitute the binding pocket residues of hDAT in which the most active ligands MDPV, MDPBP, and MDPPP are bound. Finally, to validate the derived quantum chemical descriptors and docking results, Molecular Dynamics (MD) simulations are performed with homology-modelled hDAT (human dopamine transporter). The MD simulation results revealed that the majority of SCs remain stable within the hDAT protein's active sites via non-bonded interactions after 100 ns long simulations. The findings from DFT, ADMET analysis, molecular docking, and molecular dynamics simulation studies complement each other suggesting that pyrrolidine-substituted SCs (Group D and E), specifically, MPBP and PVN are proven potent SCs along with MDPV, validating various experimental observations.Communicated by Ramaswamy H. Sarma.

Understanding the site selectivity in small-sized neutral and charged Al(n) (4 ≤ N ≤ 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption.

Aluminum clusters are now technologically important due to their high catalytic activity. Our present study on the small-sized aluminum clusters applies density functional theory (DFT)-based reactivity descriptors to identify potential sites for adsorption and eventual chemical reaction. Depending on symmetry, susceptibility of various type of reactive sites within a cluster toward an impending electrophilic and/or nucleophilic attack is predicted using the reactivity descriptors. In addition, the study devises general rules as to how the size, shape, and charge of the cluster influences the number of available sites for an electrophilic and/or nucleophilic attack. The predictions by reactivity descriptors are validated by performing an explicit adsorption of water molecule on Al clusters with four atoms. The adsorption studies demonstrate that the most stable water-cluster complex is obtained when the molecule is adsorbed through an oxygen atom on the site with the highest relative electrophilicity.

Investigation of the Effect of Zeolite Supports and the Role of W-Species for One-Pot Catalytic Conversion of Cellulose to Ethylene Glycol: Theoretical & Experimental Studies.

Endeavors were made to study the influence of various zeolite (HY, NaY, NaZSM-5 and HZSM-5) supports with (Al)-Ni-W metal combination catalysts for the ethylene glycol (EG) production, selectively from cellulose. From the experimental results ZSM-5 (NaZSM-5/73.3% & HZSM-5/67.7%) support is superior over HY & NaY support in selective EG production from cellulose. It was understood that W- species with oxygen vacancies (WO3-x , XPS analysis) plays an important role in producing the glycolaldehyde (GA) intermediate (via C-C cleavages), which on hydrogenation over Ni- sites selectively produce EG. Further, the studies based on the Density Functional Theory (DFT) were conducted to substantiate the involvement of the WO3-x species in the reaction. The adsorption energies and structural changes establish that the C2 -C3 bond of the glucose elongates and thereby activates on adsorbing to WO3-x sites supporting the formation of GA. Activation of GA on Ni- sites is distinguished by an increase of 0.1 Šin C=O bond length, which facilitates the hydrogenation of C=O resulting in EG. The reaction pathway is explained through an analysis of CDD and DOS.

Understanding the Stability of an Unprecedented Si-Be Bond within Quantum Confinement.

As of today, the Si-Be bond remains underexplored in the literature, and therefore its anomalous behavior continues to be an unsolved puzzle to date. Therefore, the present study aims at evaluating the integrity of an unprecedented Si-Be bond within quantum confinement. To accomplish this, first-principles-based calculation are performed on Be-doped silicon clusters with atomic sizes 6, 7, and 10. Silicon clusters are sequentially doped with one, two, and three Be atoms, and their thermal response is registered in the temperature range of 200-1500 K, which discloses several research findings. During the course of the simulations, the clusters face various thermal events such as solid cluster phase, rapid structural metamorphosis, and fragmentation. Si-Be nanoalloy clusters are noted to be thermally stable at lower temperatures (200-700 K); however, they begins to disintegrate earlier at a temperature as low as 800 K. This lower stability is attributed to the weak nature of Si and Be heteroatomic interactions, which is corroborated from the structural and electronic property analysis of the doped clusters. In addition to this, the performance of Be-doped clusters at finite temperatures is also compared with the thermal response of two other popular systems, viz., C- and B-doped silicon clusters.