Density Functional Theory Study Research Articles

A DFT study on the sulfur resistance mechanism of elemental mercury catalytic oxidation over Mn-Mo/CNT

The strong sulfur resistance of Mn-Mo/CNT during the process of elemental mercury catalytic oxidation at low temperature has been demonstrated in experiment. However, there remains a dearth of in-depth research on the sulfur resistance mechanism. This work aims to explore the sulfur resistance mechanism through density functional theory (DFT) calculations. The results reveal that SO2 can be effectively oxidized to SO3 through lattice oxygen on the surface of Mn-Mo/CNT. The speed control step is the step of SO3 dissociation, with an energy barrier of 2.50 eV. Additionally, O2 can adsorb onto active sites to supplement the consumed lattice oxygen. The adsorbed O2 can also oxidize SO2, and the highest energy barrier of this reaction is only 0.26 eV. SO3 can further react with the adsorbed Hg0 to form HgSO4, and the speed control step is the step of Hg0 oxidation. Specifically, when Hg0 is adsorbed onto Mo active sites, its energy barrier of speed control step reaches 4.06eV. Whereas, when Hg0 is adsorbed on Mn site, the energy barrier of speed control step reduces to 3.18eV. Generally, the coupling reaction process of Hg0 oxidation and SO2/SO3 conversion over Mn-Mo/CNT is the reason of the promotion in sulfur resistance of this catalyst.

Density functional theory study on vanadium selective leaching separation from iron in stone coal via Fe2O3 (001) surface passivation

When vanadium is extracted from stone coal, iron impurities readily precipitate and reduce the purity of the vanadium product. Thus, separating vanadium from iron impurities at source is essential. The mechanism of surface passivation of Fe2O3 (001) for the selective leaching separation of vanadium from iron in stone coal was established in the present work. Analysis of mineral phase transformation and microscopic morphology indicates that Fe2O3 in stone coal can undergo a reaction with HF and F-. Subsequently, the hematite surface was covered with FeF3 passivation layer, resulting in the inhibition of hematite dissolving reaction. The results of density functional theory (DFT) computations demonstrate that the HF and F- can reform the Fe2O3 (001) surface via sedimentary behavior at mineral interface, and the adsorption energy can be down to -99.93kJ/mol for the F- adsorption configuration. During sulfuric acid leaching with CaF2 as an aiding agent, the transfer of electrons from Fe atoms to F atoms can weaken the stable Fe-F bonds and decrease the reactive activation of Fe atoms in Fe2O3. This study demonstrates the separation of vanadium from iron by means of hematite passivation in the attendance of fluoride at the atomic level of analysis.

Fabrication, Structural, DFT, Biological and Molecular Docking Studies of Fe(III), Ni(II), and Cu(II) Complexes Based on Schiff-base derived from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde

This study presents the design & comprehensive characterization of three novel metal complexes derived from a Schiff base compound (H2PDN) synthesized from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde, coordinated with Fe (III) (FePDN), Ni (II) (NiPDN), & Cu (II) (CuPDN). Structures of both the H2PDN ligand & its metal complexes were proposed utilizing various analytical methods, having elemental analysis, ultraviolet-visible spectroscopy, mass spectrospcopy, infrared spectroscopy, magnetic properties, conductivity measurement, & thermal analysis. The obtained data revealed octahedral geometries for both FePDN and CuPDN complexes, denoted as [Fe2(PDN)(H2O)4(Cl)4] and [Cu2(PDN)(H2O)6(Cl)2], respectively, while the NiPDN complex exhibited a distorted tetrahedral structure, represented as [Ni2(PDN)(H2O)2(Cl)2]. Density functional theory (DFT) computations were employed to validate the molecular structures & explore quantum chemical parameters of both H2PDN & its metal complexes. The synthesized H₂PDN Schiff base and its metal complexes (FePDN, NiPDN, CuPDN) showcased significant antimicrobial, anti-inflammatory, and antioxidant activities. NiPDN exhibited the highest inhibition zone against P. aeruginosa (21.44±0.28 mm) and S. aureus (19.37±0.40 mm), while CuPDN showed strong inhibition against E. coli (18.42±0.13 mm). NiPDN demonstrated excellent antibacterial efficacy with a low MIC against B. cereus (21.00±0.98 μM), and CuPDN displayed potent anti-inflammatory (IC50: 121.65 μM) and antioxidant activity (IC50: 84.7±0.77 μM). These results indicate the therapeutic potential of the H₂PDN complexes. Molecular docking studies targeting specific proteins (2VF5 for Escherichia coli, 3CKU for Aspergillus flavus, 5IKT for Human Cyclooxygenase-2, & 5IJT for human peroxiredoxin 2) were performed to assess the binding affinities & interactions of H2PDN & its metal complexes. The results propose promising potential for the application of H2PDN and its metal complexes as novel therapeutic agents with diverse biological activities.

DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds

ABSTRACT This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p) basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship between the structure and properties of heterocyclic inhibitors and how they interact with Fe (110) surfaces. Furan, pyrrole, thiophene, pyridine, pyridazine, pyrimidine, indole, benzofuran, carbazole, quinolone, isoquinoline, and imidazole are the chemicals that were looked at in this study. The DFT calculations provide important insights into various properties of the inhibitors, such as molecular structure, dipole moments, electrostatic potential maps, Reduced Density Gradient (RDG), UV spectroscopy, and thermal characteristics. Carbazole has the smallest energy difference (4.789 eV) and the highest softness (0.209 eV−1), It also has the most chemical activity, Furthermore, the Monte Carlo models demonstrate that these derivatives have favourable adsorption energies on the Fe (110) surface. Among them, carbazole shows significant inhibitory potential. The study confirms that the carbazole compound with the biggest negative adsorption energy (−95.495) actually has the smallest energy difference and fits with the MC simulation for adsorption on Fe (110) when it is not charged. Carbazole has much stronger adsorption than oxazole, showing how the structure of a molecule affects how well an inhibitor works.

Elucidating the Photo-Induced Electronic Structure and Mechanisms of ZnAl-Layered Double Hydroxides: A DFT Study.

Layered double hydroxides (LDHs) have been regarded as excellent catalysts for a variety of photocatalytic applications including the hydrogen production, carbon dioxide reduction, and nitrogen fixation, etal. The elucidation of the photocatalytic mechanism of LDH-based photocatalysts under light irradiation, especially at the ultraviolet (UV) and deep ultraviolet (DUV) region, at the molecular level has remained elusive. In this study, the photo-induced electronic structure of ZnAl-LDH materials were investigated, and a comprehensive understanding of its underlying mechanism, both in the UV and DUV region, was gained using density functional theory (DFT) calculations. The UV and DUV regions exhibit distinct excitation characteristics, revealing the complex interactions between electrons and holes within the system. The DUV region significantly promotes electron transfer, indicating the potential application of LDH materials as a DUV catalysis material. This study elucidates the electron transfer kinetics in LDHs upon UV and DUV irradiation, thereby offering new perspective for the development of photocatalytic materials under different light region.

Elucidating the diffusion and interaction mechanisms of Zn2+ and H+ in MnO2 for aqueous zinc-ion batteries: A DFT study

MnO2 is a promising cathode material for aqueous zinc-ion batteries (AZIBs) with potential applications in large-scale energy storage systems. However, its practical use is hindered by poor cyclic stability and slow diffusion kinetics. Despite considerable efforts, success has been limited due to an unclear understanding of the intrinsic properties of Zn2⁺ and proton (H⁺) insertion into MnO2. This study investigates the predominant phases of MnO2—α, β, δ, and γ—and elucidates their reaction mechanisms using first-principles computational methods based on density functional theory (DFT). Our research reveals that H⁺ ions exhibit a higher initial insertion voltage compared to Zn2⁺ ions, but their diffusion in MnO2 is significantly impeded by strong interactions with oxygen. Additionally, H⁺ insertion partially obstructs Zn2⁺ ion migration. Furthermore, the insertion of Zn2⁺/H⁺ and the adsorption of H⁺ on the MnO2 surface are intricately linked to the dissolution process of manganese. This work significantly enhances our fundamental understanding of MnO2 as a cathode material for AZIBs.

Biodetector for chlordane using doped InP3 monolayers: a density functional theory study.

Chlordane is a serious pollutant in the environment, and it is necessary to monitor chlordane levels using biodetectors. We performed first-principles calculations to investigate the adsorption of chlordane on Ag, Pd, and Au doped InP3 semiconductor monolayers. The results indicated that the adsorption energies of chlordane adsorbed on Ag, Pd, and Au doped InP3 are -7.961 eV, -6.328 eV, and -7.889 eV respectively. The band gaps of the doped InP3 monolayers underwent drastic changes after coming in contact with chlordane, the largest change in band gap occurred for Pd-doped InP3, where the band gap changed from 0.024 eV to 0.335 eV. The large change in band gap shows that the monolayer is sensitive to the molecule, making it a good biodetector. Our results conclude that Pd-doped InP3 stands out as the most promising biodetector for chlordane. This result will benefit environmental experimentalists in their further research.

Exploring complete catalytic cycle of methane oxidation to methanol on Cu2O2 stabilized within MIL-53(Al) framework: A combined DFT and microkinetic study

Although inspiration from copper-based natural enzymes has shown promise in improving catalyst design for methane-to-methanol (MTM) oxidation, high productivity, and selectivity under mild conditions remain a significant challenge. This study constructs the dinuclear copper (Cu2) species stabilized within the metal-organic framework (MOF), MIL-53(Al), containing Cu as efficient catalytic sites and explores the ability of different oxidants (O2, N2O, and H2O2) to oxidize Cu2 into the dicopper-oxo (Cu2O2) species using density functional theory (DFT) calculations. Our results indicate the kinetic and thermodynamic favorability of Cu2O2 species formation using O2 as an oxidant within the MIL-53(Al) framework. Furthermore, the thermal stability of Cu2O2/MIL-53(Al) has been verified via ab initio molecular dynamics (AIMD) calculations. The kinetics of the complete MTM oxidation cycle over Cu2O2/MIL-53(Al) have been studied using both DFT and microkinetic simulation methods. The present study predicts that the C-H activation on the Cu2O2/MIL-53(Al) has a low free energy barrier (0.77 eV) and that the high stability of CH3 and its very low free energy barrier in the C-O coupling step favors the methanol formation over the formaldehyde. More importantly, Cu2O2/MIL-53(Al) exhibits high methanol selectivity owing to the inhibition of CH3 dehydrogenation and low methanol desorption energy (0.21 eV). Microkinetic simulations confirm the methanol production under relatively mild reaction conditions (200–280 K and 1 bar). This work provides insights into the feasibility of selective MTM oxidation over this family of MOF under mild conditions.

Bifunctional Oxygen Reduction/Evolution Reaction Activity of Transition Metal-Doped T-C3N2 Monolayer: A Density Functional Theory Study Assisted by Machine Learning

Bifunctional Oxygen Reduction/Evolution Reaction Activity of Transition Metal-Doped T-C₃N₂ Monolayer: A Density Functional Theory Study Assisted by Machine Learning

A Novel Fluorescent Sensor for Detecting Ag+ and Hg2+ ions: A Combination of Theoretical and Experimental Studies.

A new fluorescent sensor based on diethylaminosalicylaldehyde-thiosemicarbazide (DST) was studied using a combination of density functional theory calculations and experimental investigations. DST was able to detect the metal ions Ag+ and Hg2+ in the presence of various competing metal ions and anions, with detection limits of 0.45 and 0.34 µM, respectively. The DST sensor could operate in a fully aqueous environment and within a wide pH range from 5 to 9. Density functional theory studies supported the experimental findings in determining the stable structures of the DST sensor and the complexes between DST and the Ag+ and Hg2+ ions, as well as elucidating the fluorescence ON-OFF mechanism in the DST sensor and the complexes.

Layered Double Hydroxides as Systems for Capturing Small-Molecule Air Pollutants: A Density Functional Theory Study

Air pollutants are usually formed by easily spreading small molecules, representing a severe problem for human health, especially in urban centers. Despite the efforts to stem their diffusion, many diseases are still associated with exposure to these molecules. The present study focuses on modeling and designing two-dimensional systems called Layered Double Hydroxides (LDHs), which can potentially trap these molecules. For this purpose, a Density Functional Theory (DFT) approach has been used to study the role of the elemental composition of LDHs, the type of counterion, and the ability of these systems to intercalate NO2 and SO2 between the LDH layers. The results demonstrated how the counterion determines the different possible spacing between the layers, modulating the internalization capacity of pollutants and determining the stability degree of the system for a long-lasting effect. The variations in structural properties, the density of states (DOS), and the description of the charge transfer have been reported, thus allowing the investigation of aspects that are difficult to observe from an experimental point of view and, at the same time, providing essential details for the effective development of systems that can counteract the spread of air pollutants.

DFT, Molecular Docking, ADME, and Cardiotoxicity Studies of Persuasive Thiazoles as Potential Inhibitors of the Main Protease of SARS-CoV-2.

This study explores the capability of thiazoles as potent inhibitors of SARS-CoV-2 Mpro. Seventeen thiazoles (1-17) were screened for their linking affinity with the active site of SARS-CoV-2 Mpro and compared with the FDA-recommended antiviral drugs, Remdesivir and Baricitinib. Density Functional Theory (DFT) calculations provided electronic and energetic properties of these ligands, shedding light on their stability and reactivity. Molecular docking analysis revealed that thiazole derivatives exhibited favorable linking affinities with various functional sites of SARS-CoV-2 proteins, including spike receptor-linking zone, nucleocapsid protein N-terminal RNA linking zone, and Mpro. Notably, compounds 3, 10, and 12 displayed the best interaction with 6LZG as compared to FDA-approved antiviral drugs Remdesivir and Baricitinib, while compounds 1, 10, and 8 exhibited strong linking with 6 M3 M and also better than Remdesivir and Baricitinib. Additionally, compounds 3, 1, and 6 showed promising interactions with 6LU7 but only compound 3 performed better than Baricitinib. An ADME (Absorption, Distribution, Metabolism, and Excretion) study provided insights into the pharmacokinetics and drug-likeness of these compounds, with all ligands demonstrating good physicochemical characteristics, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal chemistry attributes. The results suggest that these selected thiazole derivatives hold promise as potential candidates for further drug development.

Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B12N12 and Al12N12 Nanocages: A Density Functional Theory (DFT) Study.

This work explores Cu-modified B12N12 and Al12N12 nanocages for cadaverine diamine (Cad) detection using advanced density functional theory (DFT) calculations. The study found that Cu modification altered the geometry of the nanocages, increased the dipole moment, reduced the energy gap, and enhanced the reactivity. While pristine B12N12 and Al12N12 were not sensitive to Cad, the modified Cu(b64)B12N12 and Cu(b66)Al12N12 nanocages showed significantly higher electronic sensitivity (Δgap = 39.8% and 35.6%, respectively), surpassing the literature data. However, molecular dynamics (MD) revealed that the Cu(b66)Al12N12 nanocage is not stable in the long term, since the nanocage changes configuration to Cu(b64)Al12N12, which is less sensitive and has an even longer recovery time for Cad sensing. Adsorption energy analysis (Eads) showed a strong interaction of Cad/nanocages, while charge analysis suggested that the nanocages act as Lewis acids, accepting electrons from Cad. UV-vis spectra confirmed that Cu(b64)B12N12 responds optically to the presence of Cad. Furthermore, Cu(b64)B12N12 showed greater sensitivity to Cad compared to NO, H2, H2S, CO, COCl2, N2O, N2 gases, or H2O, showing high selectivity to diamine against interfering gases or water, standing out as a promising material for environmental applications in electronic, optical or work function sensors for cadaverine detection, even in humid environments.

Selective O2-to-H2O2 Electrosynthesis by a High-Performance, Single-Pass Electrofiltration System Using Ibuprofen-Laden CNT Membranes.

Producing H2O2 through a selective, two-electron (2e) oxygen reduction reaction (ORR) is challenging, especially when it serves as an advanced oxidation process (AOP) for cost-effective water decontamination. Herein, we attain a 2e-selectivity H2O2 production using a carbon nanotube electrified membrane with ibuprofen (IBU) molecules laden (IBU@CNT-EM) in an ultrafast, single-pass electrofiltration process. The IBU@CNT-EM can generate H2O2 at a rate of 25.62 mol gCNT-1 h-1 L-1 in the permeate with a residence time of 1.81 s. We demonstrated that an interwoven, hydrophilic-hydrophobic membrane nanostructure offers an excellent air-to-water transport platform for ORR acceleration. The electron transfer number of the ORR for IBU@CNT at neutral pH was confirmed as 2.71, elucidating a near-2e selectivity to H2O2. Density functional theory (DFT) studies validated an exceptional charge distribution of the IBU@CNT for the O2 adsorption. The adsorption energies of the O2 and *OOH intermediates are proportional to the H2O2 selectivity (64.39%), higher than that of the CNT (37.81%). With the simple and durable production of H2O2 by IBU@CNT-EM electrofiltration, the permeate can actuate Fenton oxidation to efficiently decompose emerging pollutants and inactivate bacteria. Our study introduces a new paradigm for developing high-performance H2O2-production membranes for water treatment by reusing environmental functional materials.

Exploring the anticancer potential of Lasia spinosa rhizomes: insights from molecular docking and DFT investigations on chlorogenic acid and beyond

Lasia spinosa (L.) Thwaites rhizomes (LSR), historically utilised in traditional medicine for various health sufferings, including cancer, represent an intriguing yet underexplored reservoir of bioactive constituents. Our study focused on exploring the anticancer potential of LSR and its phytoconstituents. The methanol extract of LSR exhibited significant cytotoxicity against various cancer cell lines compared to other extracts. The fractionation of methanol extract resulted in the isolation of chlorogenic acid (CA), oleanolic acid, β-amyrin, and lyonoresinol. Molecular docking analysis of these isolated compounds targeted at the active sites of CDK-2, VEGFR-2, and ToP-2A enzymes revealed the superior docking score of CA compared to the other constituents. Additionally, density functional theory studies indicated the strong electrophilic nature of CA and its potential for robust enzyme binding interactions. Subsequent MTT assays focusing on CA exhibited significant activity against all tested cell lines, with IC50 values ranging from 21.56 to 72.60 μg/ml, comparable to quercetin.

Synthesis, design, biological activity, DFT study and molecular docking of new 1,2,4-triazine and 1,2,4-triazol derivatives bearing the phthalazine moiety

The present work aims to synthesise a series of new compounds with a combination of 1,2,4-triazine and 1,2,4-triazole with a phthalazine components that have been created from compound (M4). The structural formula of these new compounds was confirmed by FT-IR, 1HNMR , 13CNMR and Mass spectra. Density functional theory (DFT) simulations utilising the Gausean-9 programme were used to rationalise the mechanism of all novel compounds. They demonstrations that the energy gap between compounds (M8–M10) is 0.09951 a.u., 0.108133 a.u. and 0.9857 a.u., respectively, between HOMO and LOMO. The molecular docking analysis unveiled the existence of several derivatives exhibiting significant binding affinities and unique interaction patterns with the target proteins. Derivatives M8–10 have been identified as the most favourable candidates, demonstrating the highest binding energies and a diverse range of interaction types, such as hydrogen bonding and pi interactions, across various distances. Derivative (M8–10) exhibits the highest binding energy at S = -8.15, -8.18, or -8.28 Kcal/mol with the 2VAM receptor and -8.52, -8.78 and -9.04 Kcal/mol with the 2G1H receptor. The analysis of the inhibition of the growth values in different concentrations against both Escherichia coli and Bacillus subtilis bacteria compared with amoxicillin. The presented research obviously demonstrates that compounds (M8–10) can serve as promising candidates for alternatives to new medications. The empirical findings were consistent with the anticipated outcomes derived from the molecular docking analysis.

Strategically Modified Ligand Incorporating Mixed Phosphonate and Carboxylate Groups to Enhance Performance in All‐Iron Redox Flow Batteries

AbstractIron redox flow batteries (Fe‐RFBs) hold significant promise for achieving cost‐effectiveness and utilizing abundant materials for stationary energy storage applications. Here, a design of a novel Fe complex utilizing a nitrogenous phosphonate/carboxylate mixed ligand, N,N‐Bis(phosphonomethyl)glycine (BMPG), is presented to achieve high performance Fe anolyte. Compared to its all‐phosphonate form, nitrilotri(methylphosphonic acid) (NTMPA), the new complex Fe(BPMG)2 demonstrates a negatively shifted redox potential, resulting in ≈0.07 V (≈10%) increase in battery output voltage. Full battery testing paired with ferrocyanide catholyte demonstrates stable cycling (capacity degradation <0.0001%/cycle) over 730 consecutive charge/discharge cycles with Coulombic Efficiency of 100% at a current density of 20 mA cm−2 under near neutral pH (≈8). Of particular interest, density functional theory (DFT) studies and operando Raman measurements provide strong evidence supporting a molecular structure in BPMG, which reveals the mixed phosphonate/carboxylate groups in BPMG maintain the octahedral coordination of the Fe ion center with phosphonates exclusively, while leaving the carboxylate unbound for both Fe(II) and Fe(III) complexes. This structural similarity between BPMG‐based Fe(II) and Fe(III) complexes effectively mitigates the slow redox reaction kinetics observed in Fe(NTMPA)2 anolyte, where significant ligand reorientation occurs between Fe(II) and Fe(III) complexes.

A DFT study of physical properties of the double halide perovskite Cs2AgBiCl6 under strain effects

ABSTRACT The structural, electronic, optical and thermodynamic properties of the halide perovskite material Cs2AgBiCl6 have been investigated using the density functional theory (DFT) method. As a first step, the structural properties of Cs2AgBiCl6 were examined to determine an optimized lattice constant, which was then used to calculate other physical properties. Analysis of the electronic band structure reveals that Cs2AgBiCl6 exhibits semiconductor characteristics. Optical properties, in particular the refractive index, have been investigated in the 1–3 eV energy range, corresponding to the bandgap region of the material. In addition, thermodynamic properties were analyzed using the quasi-harmonic Debye model over a temperature range of 0–600 K and a pressure range of 0–8 GPa. It was found that the Debye temperature decreases with increasing temperature but increases with increasing pressure.

The enhanced SO2 resistance of Fe-Ti catalyst by W/SO42− co-modification for NH3-SCR: A combined experimental and DFT study

It remains a great challenge to improve the low-temperature SO2 resistance of catalysts applied for selective catalytic reduction of NOx with NH3 (NH3-SCR). This work develops an outstanding SO2-tolerant Fe-Ti (FT) catalyst by W/SO42− co-modification via a sol–gel method using Fe(NO3)3·9H2O, tetrabutyl titanate, ammonium tungstate and thiourea as raw materials. The physicochemical characterizations, in-situ diffuse reflectance infrared Fourier transform (DRIFT) measurements and density functional theory (DFT) calculations were combined to reveal the underlying mechanisms. Although W doping can effectively enhance the surface acidity, NH3 adsorption on Lewis acid sites can still be restrained by competitive adsorption of SO2, whereas SO42− modification can enhance the adsorption stability of NH3 without being affected by SO2. Simultaneously, the NO adsorption ability on Fe sites can be significantly enhanced by W/SO42− co-modification. Furthermore, the W doping or SO42− modification can induce conversion of Fe3+ to Fe2+ to affect the redox property of Fe species. A proper amount of Fe2+ suppressed the oxidizability of FT catalyst to inhibit NH3 overoxidation to enhance N2 selectivity, and created more oxygen vacancies to generate larger amount of chemisorbed oxygen to facilitate NH3 dehydrogenation and NO oxidation. More importantly, the inhibition effect of SO2 adsorption on Fe sites was strengthened by W/SO42− co-modification. Consequently, the W/SO42− co-modified FT catalyst exhibited high activity with >90 % of NO conversion and >95 % of N2 selectivity within a broad window of 275–450 °C and possessed superior SO2 + H2O tolerance at 275 °C.

Elastic mechanical thermodynamic and thermoelectric properties of pristine and titanium doped Mg2Si: a density functional theory study

Herein, we report a systematic investigation of the effect of Titanium doping on the structural, elastic, mechanical, thermodynamic, and thermoelectric (TE) dynamics of Mg2Si Compounds using first-principle investigation. The present study has been carried out using the full potential linearized augmented plane wave method as implemented inWien2kcode undermBJexchange potentials. The investigations revealed that Mg2-xTixSi compounds have structural stability with cubic phase (Fm-3msymmetry) and possess degenerate semiconducting nature. The analysis of elastic constants revealed mechanical stability of the investigated compounds following Born criteria. Thermodynamic investigations have been carried out in the temperature range of 100-1500 K at zero pressure and the quantities like heat capacity, Debye temperature, Grüneisen constant, and thermal expansion coefficient have been critically analyzed. Lastly, the TE performance of Mg2-xTixSi compounds has been predicted by estimating the thermopower (S2σ) and TE figure of merit (zT) in the temperature range of 300-1500 K. The predicted value ofzTmaxfor Mg2-xTixSi compound is 0.67 at 800 K forx= 0.25 titanium content, suggesting materials promising application for TE energy harvesting and mechanical devices.