Calculated Bond Energies Research Articles

Synthesis and Characterization of 3,4-Bis[3(2-azidoethoxy)furazan-4-yl]furoxan (DAeTF): A Novel Low-Melting Insensitive Energetic Material.

The synthesis and characterization of low-melting-point insensitive energetic materials are crucial due to their increasing applications in melt-cast explosives. In this work, a furazan-derived energetic compound, 3,4-bis[3(2-azidoethoxy)furazan-4-yl]furoxan (DAeTF), exhibiting insensitive and high-energy characteristics, is rationally designed and synthesized. The structure of DAeTF is characterized by nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy, elemental analysis, mass spectrometry, and single-crystal X-ray diffraction. The thermal properties of DAeTF are investigated using differential scanning calorimetry, in situ FTIR spectroscopy and thermogravimetric-differential scanning calorimetry-Fourier transform infrared-mass spectrometry and thermal decomposition mechanism was elucidated in combination with bond energy calculations. The detonation performance of DAeTF is predicted by the EXPLO5 program. The results indicate that DAeTF has thermal stability (Td = 251.7 °C), high energy level (D = 7270 m/s) and significant insensitivity (IS = 60 J). Additionally, its relatively low melting point (Tm = 60.5 °C) facilitates processing and loading. These characteristics indicate that DAeTF is a promising candidate as an insensitive melt-cast explosive in future applications.

Evaluation of the anti-trypanosoma activity of alkaloids from Pilocarpus microphyllus by molecular docking: A search for new drugs for Chagas disease

Trypanosoma cruzi and Trypanosoma brucei, respectively, transmit the neglected tropical diseases (NTDs) Chagas disease and sleeping sickness. They cause symptoms that are harmful to public health. Treatment often has adverse effects, including high toxicity and neurosensory disorders. Studies aimed at developing pharmacological technologies are essential. In this study, we performed computational simulations based on in silico predictions. The amino acid sequence of the proteins for both parasites, T. cruzi and T. brucei, and their three-dimensional (3D) structures were obtained and drawn using the UniProt and Swiss model servers, respectively; later, they were used for in silico molecular docking studies. The GaussView software was used to get the two-dimensional (2D) and three-dimensional (3D) ligands of epiisopiloturine, epiisopilosine, pilosine, isopilosine, macaubine, and pilocarpine. To perform the optimization and frequency calculations of the alkaloids, the Gaussian 09w software and the Density Functional Theory (DFT) method were used with the hybrid functional B3LYP and the STO-3G support base. All the output files generated after the calculations were used to create the input files for the bond energy calculations. For the molecular docking studies, we have evaluated the side-ligands protein interactions and antiparasitic activity of the ligands. The anti-Trypanosomatidae potential of alkaloids extracted from Pilocarpus microphyllus “jaborandi” were evaluated by molecular docking. The results of the interactions of the 6 alkaloids: isopilosine, epiisopiloturine, epiisopilosine, pilocarpine, macubine and pilosine, with the proteins trypanothione reductase, sterol 14-alpha demethylase, phosphoinositide phospholipase c, farnesyl pyrophosphate synthase, nitroreductase, from the parasites T. cruzi and T. brucei, demonstrated that for 5 of them, the simulations showed minimums energy to be characterized as reactions that occur in biological systems spontaneously. For trypanothione reductase-epiisopilosine for both parasites, the alkaloid was observed to bind to the amino acid Glu467 through hydrogen bonds. For phosphoinositide phospholipase C-epiisopilosine, parameter values found were -8.2 Kcal.mol-1, only the amino acid Asn262 had interaction through hydrogen bonding. Other hydrophobic interactions were also observed between the proteins and epiisopilosine. Regarding the results of the alignment of amino acid sequences for both parasites, it was found a similarity of 83.30% and 52.38% between the nucleotide sequences of T. cruzi and T. brucei for trypanothione reductase and phosphoinositide phospholipase C, concluding that the best candidate for therapy against Chagas disease and sleeping sickness would be epiisopilosine alkaloid.

Thermochemical Studies of Small Carbohydrates.

Despite their prevalence in biomass and importance in biochemistry, there is still much to be learned about simple carbohydrates. Gas-phase calculations are reported here on two trioses and three tetroses. For aldotetroses, both the open-chain and furanose forms are considered. Enthalpies of reduction to polyols are calculated at the CBS-APNO level of theory, and comparisons to simple aldehydes and ketones are made. Heats of formation are calculated in two ways with overall good agreement. The heat of formation of glyceraldehyde obtained from modified HEAT calculations is also reported. Finally, calculated bond energies are presented, and the influence of the structure on the bond energies is discussed.

Understanding the modulation mechanism of B-site doping on the thermochemical properties of CaMnO3−δ: an experimental and computational study

Cr and Fe doping disrupts the electronegativity and bond energy balance of CaMnO3, creating different active sites and enhancing the reactivity. Bond energy calculations allow the prediction of reaction temperature and reaction enthalpy.

Construction of Core-shell Sb2 s3 @Cds Nanorod with Enhanced Heterointerface Interaction for Chromium-Containing Wastewater Treatment.

How to collaboratively reduce Cr(VI) and break Cr(III) complexes is a technical challenge to solve chromium-containing wastewater (CCW) pollution. Solar photovoltaic (SPV) technology based on semiconductor materials is a potential strategy to solve this issue. Sb2 S3 is a typical semiconductor material with total visible-light harvesting capacity, but its large-sized structure highly aggravates disordered photoexciton migration, accelerating the recombination kinetics and resulting low-efficient photon utilization. Herein, the uniform mesoporous CdS shell is in situ formed on the surface of Sb2 S3 nanorods (NRs) to construct the core-shell Sb2 S3 @CdS heterojunction with high BET surface area and excellent near-infrared light harvesting capacity via a surface cationic displacement strategy, and density functional theory thermodynamically explains the breaking of SbS bonds and formation of CdS bonds according to the bond energy calculation. The SbSCd bonding interaction and van der Waals force significantly enhance the stability and synergy of Sb2 S3 /CdS heterointerface throughout the entire surface of Sb2 S3 NRs, promoting the Sb2 S3 -to-CdS electron transfer due to the formation of built-in electric field. Therefore, the optimized Sb2 S3 @CdS catalyst achieves highly enhanced simulated sunlight-driven Cr(VI) reduction (0.154 min-1 ) and decomplexation of complexed Cr(III) in weakly acidic condition, resulting effective CCW treatment under co-action of photoexcited electrons and active radicals. This study provides a high-performance heterostructured catalyst for effective CCW treatment by SPV technology.

HR-LCMS-BASED METABOLITE PROFILING, AND ANTI-COLAGENASE PROPERTIES OF ETHANOLIC EXTRACT OF PIDADA MERAH: COMPUTATIONAL AND IN VITRO STUDY

Objective: Extract of pidada merah (Sonneratia caseolaris) leaves has very strong antioxidant activity and has potential as anti-aging. This study aimed to determine the anti-collagenase activity in silico and in vitro. Molecular docking includes exploring proteins or nucleotides, modeling 3D structures, and calculating bond energies. Collagenases are enzymes that can hydrolyze native collagen into fragment collagen peptides.
 Methods: Investigation of in silico docking activity for collagenase receptors (966C). We performed metabolomics analysis through HR-LCMS on the extract pidada merah. To explore the use value of anti-collagenase, we analyzed the molecular docking of metabolites profiling pidada merah. In vitro study used a collagenase assay kit.
 Results: Metabolite profiling on the HR-LCMS from Pidada Merah extract are A (AL_8810), B (NP_001596), C (NP_018716) and D (NP_021797). The anti-collagenase test showed the IC50 value = 26.74±0.40 ppm, which is the very strong category. NP_018716 has the lowest binding energy value with the target protein, which is -6.0, and binds to THR241 (2.24Å) and SER239 (3.35Å) and is the best compound according to calculations.
 Conclusion: The results of this study indicate that the Extract Pidada merah has the Potential to be developed as a new drug for antiaging.

Electrocatalytic degradation of sulfamethylthiadiazole by GAC@Ni/Fe three-dimensional particle electrode

In this work, GAC@Ni/Fe particle electrodes were prepared and employed for the degradation of sulfamethylthiadiazole (SMT) by three-dimensional electrocatalytic technology. The effects of particle electrode bi-metal loading ratio, cell voltage, particle electrode dosage, electrode plate spacing, and SMT initial concentration on SMT removal were studied. In addition, GAC@Ni/Fe particle electrode was analyzed by the scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray diffractometer (XRD), X-ray photoelectron spectrometer (XPS), and Fourier transform infrared spectrometer (FTIR) to characterize which indicated that a significant amount of iron-nickel oxide was formed on the surface of GAC@Ni/Fe particle electrode. The results indicated that when the nickel-iron loading ratio is 1:1, the SMT removal effect is the best, and the removal rate can reach 90.89% within 30min. Compared with the granular activated carbon without bimetal, the removal efficiency is increased by 37.58%. The degradation of SMT in the GAC@Ni/Fe particle three-dimensional electrode reactor is the joint result of both direct oxidation and indirect oxidation. The contribution rates of direct oxidation of anode and particle electrode and indirect oxidation of ·OH in the degradation are 32%, 27%, and 41%, respectively. Based on the intermediate detected by ultra-high liquid chromatography and the calculation of bond energy of SMT molecule by Gauss software, the degradation pathway of SMT in the GAC@Ni/Fe three-dimensional electrode reactor is proposed. This research provides a green, healthy, and effective method for removing sulfonamide micro-polluted wastewater.

On the thermodynamics of hydrogen adsorption over Pt(111) in 0.05M NaOH.

The reasons for the sluggish kinetics of the hydrogen adsorption reaction in alkaline media remain a question still to be solved. This information is important to achieve a complete understanding of the mechanistic details that could lead to the production of key catalytic materials necessary for the development of a future hydrogen economy. For a better understanding of this reaction, it is important to acquire information about the thermodynamic parameters characteristic of the different steps in the reaction. Among these, the hydrogen adsorption is a key step in the process of hydrogen evolution. Although some debate still remains about the difference between adsorbed hydrogen in the underpotential deposition (UPD) region and at the overpotential deposition region, there is no doubt that understanding the former can help in the understanding of the latter. Making use of charge density measurements, we report on this paper a thermodynamic study of the hydrogen UPD process on Pt(111) in 0.05M NaOH over the range of temperatures from 283 ≤ T/K ≤ 313. The coulometric features corresponding to HUPD allow for the calculation of the hydrogen coverage and a fit to a Generalized Frumkin isotherm. From these values, different thermodynamic functions for the UPD reaction have been calculated: ΔGads, ΔSads, ΔHads, and the Pt-H bond energy. From extrapolation, a value of ΔSads ◦=-7.5±4Jmol-1K-1 was found, which is very close to 0, much lower than previously reported measurements both in acid and in alkaline solutions. Such value has an effect on the enthalpy and bond energy calculations, the latter having a decreasing tendency with pH and coverage. This tendency is completely different from the acidic systems and implies that the change in the thermodynamic functions due to the formation of the double layer and the reorganization of interfacial water has a strong influence on the process in high pH solutions.

Binding interaction of a potential statin with β-lactoglobulin: An in silico approach

This article reports the interaction between a synthetic statin, fluvastatin with bovine milk protein, β-lactoglobulin (BLG) through docking, constant pH molecular dynamics simulation (cpHMD) and binding free energy calculations. Docking provides the best fitted binding mode of the ligand with the receptor. We have carried out MD simulations of the protein and protein-ligand complex at two different pH viz. 7.0 and 1.5. We have found that the protein shows more compact behavior at pH 1.5 and this behavior is more prominent on complexation with the ligand. In support of this we have utilized the properties viz. root mean square deviations, root mean square fluctuations, radius of gyration, protein-ligand hydrogen bond and binding free energy calculations. Calculation of radius of gyration shows that the value decreases from 14.51 Å to 14.03 Å on complexation at pH 1.5. Calculations of hydrogen bonds at pH 1.5 confirms that hydrogen bonding interactions of the binding residues of the protein with the ligand provides stability to the complex. We have used molecular mechanics-generalized Born surface area (MMGBSA) method to estimate binding free energies of the protein with the ligand. MMGBSA calculations suggest that there is favorable binding interactions between the protein and the ligand with major contributions from Van der Waals interactions. We have found that the net average binding free energy is −29.394 kcal/mol that reveals a favorable binding interactions of BLG with the ligand. This study suggests that in spite of the acidic environment in the stomach BLG can act as a carrier for the acid-sensitive drug molecules such as fluvastatin because of its highly stable conformational behavior in the acidic pH.

Research on the composition of UV curing modified compounds for 3D printing based on HyperChem simulation

The precursor conversion method provides the possibility of 3D printing ceramic materials, and the resin system with polysilazane as the precursor is expected to prepare high-performance ceramic materials for aviation. In this paper, the UV curing reaction system of polysilazane for 3D printing is taken as the research object, and hyperchem8.0 software is used as the research means. The model construction, chemical bond energy calculation, reaction enthalpy calculation and other modules in the software are used to simulate and predict the reaction process and mechanism of UV curing, which provides a theoretical basis for the selection and optimization of the subsequent UV curing reaction system for 3D printing.

Molecular Simulation of Resin and the Calculation of Molecular Bond Energy.

In this study, average structural characteristics of amber were researched and used as an example to establish the three-dimensional (3D) average structure of resin. Two coal samples containing solid amber were collected from Fushun and Hunchun in Northeast China, from which pure amber samples were separated and resin was extracted. Solid-state nuclear magnetic resonance (13C NMR) spectroscopy was used to obtain structural information of amber, and matrix-assisted laser desorption ionization time-of-flight mass spectrometry was performed on the resins to determine their molecular mass. The results of these studies revealed that the average structure of amber was dominated by cycloalkane, with a small amount of aromatic carbon, and there were almost no aliphatic chains in the structure. The molecular masses of the compounds in the resin were mainly in the range 99–750 Da, and the average molecular mass was ∼370 Da. To characterize the resin chemical structure, two 3D molecular models based on density functional theory were established taking amber as the example, and the relevant molecular bond energies were calculated. Based on these models, the interactions among the components in oil were studied, and the binding energies of the different molecules were calculated. In summary, in this study, amber was used as a medium to establish an accurate molecular model of resin and proved that compared to hydrocarbon compounds, resin molecules were more likely to interact with bitumen.

Heterophase Interface Dominated Deformation and Mechanical Properties in Al‐Cu‐Li Alloys

AbstractAs a common phenomenon in multiphase systems, interfacial deformation has a significant impact on the mechanical properties of materials. By utilizing the brittle cleavage and plastic slip modes, the deformation mechanism is tracked and mechanical properties of precipitate/matrix and precipitate/precipitate heterophase interfaces are induced in third‐generation Al‐Li alloys, including δ'(Al3Li)/α‐Al, θ'(Al2Cu)/α‐Al, and δ'(Al3Li)/θ'(Al2Cu) (depending on the ultrafine δ'/θ'/δ' composite precipitate). Based on bond energy and ideal stress calculations under tensile and shear deformations, it is noted that the universal interface separating the two phases is not the weakest link in these systems. In δ'/θ'/δ', specifically, the defined coherent interface I closing to the δ' may become a weak cracking point under tensile loading. Whereas, the semi‐coherent interface II on the edge of the δ'/θ'/δ' tends to undergo interplanar slip along the [001] direction at relatively low shear stress. By releasing a partial dislocation under shear deformation, the local stable stacking fault can occur in this semi‐coherent interface. And the interface‐mediated plasticity within the ultrafine δ'/θ'/δ' composite precipitate could be expected to solve the origin of the strength‐ductility conflict in modern Al‐Li alloys. Besides, the electronic structures and atomic bonding are performed to reveal the mechanism behind the improved interface strength.

Transition metal atoms (Fe, Co, Ni, Cu, Zn) doped RuIr surface for the hydrogen evolution reaction: A first-principles study

Electrochemical water splitting to produce hydrogen is an effective strategy to solve the energy shortage. Since hydrogen is easier to produce under acidic conditions, the development of electrocatalysts with high activity and stability is particularly important in acidic electrolytes. Based on this, we systematically studied the active sites of transition metal atoms doped RuIr(111) surface (TM-RuIr(111), TM = Fe, Co, Ni, Cu, Zn) for hydrogen evolution reaction (HER) through first-principles calculations. We find Zn-RuIr(111) has the best performance for HER and the Gibbs free energy change of the adsorbed H atom (△GH*)and exchange current reach −0.03 eV and 1.68Acm−2, which is superior than Pt(111). Crystal Orbital Hamilton Population (COHP) analysis shows the △GH* of adsorption surface with the same configuration is negatively correlated with calculated bond energy. Further Bader charge analysis reveals the doping transition metal changes the electronic properties of Ru atom and Ir atom near the doping site, thereby activating the Ru adjacent to the doped site so that the best active site migrates from Ir to Ru atom. The synergistic effect of Ru and Ir atoms promotes the HER activity on the surface. Our results help to understand the internal mechanism regulating HER activity on the RuIr surface and guide the design and synthesis of high-activity TM-RuIr catalysts.

The oxidation of Fe/Ni alloy surface with supercritical water: A ReaxFF molecular dynamics simulation

A ReaxFF force field for Fe/Ni/H/O is developed to describe the interactions between Fe/Ni binary alloy surface and supercritical water (SCW). The energies and charge distributions of surface binding are compared with DFT calculations to validate the developed force field. ReaxFF molecular dynamics (MD) simulations are performed to investigate the oxidation mechanism of Fe/Ni alloy surface in SCW. Simulation results show that SCW selectively oxidizes Fe on the alloy surface. Fe atoms dissolve into SCW, leading to the dealloying of the alloy surface. Bond order analysis and energy calculation reveal that the selective oxidation is because Fe has stronger bonding with O and higher mobility in alloy than Ni. Disordered Fe/Ni alloy has a faster oxidation rate than ordered Fe/Ni alloy. This result is explained by the lower migration energy cost of the O atom in a local Fe-rich structure on the alloy surface. The anti-oxidant mechanism of Ni is due to its role in stabilizing the alloy lattice structure and increasing the migration energy barrier of oxygen through the alloy surface layer. Adjusting the content and distribution of nickel atoms in the alloy might improve the oxidation resistance of iron-nickel alloys.

Finding the direct energy-structure correlations in intramolecular aromaticity assisted hydrogen bonding (AAHB)

A predictive model for intramolecular hydrogen bond energy (EHB) calculation of polyaromatic ortho-hydroxyaldehydes based on a set of small, functionalized hydrocarbons is developed. The complete data set of 18 compounds was used for this study. The model is based on one of four optional categories of molecular descriptors: geometric, spectroscopic, bond order and topological indices. The model of Wiberg bond indices (WBIs) as descriptors of the CC involved bond based on stepwise regression has acceptable prediction abilities for 14 structures of ortho-hydroxyformylobenzo[a]pyrene derivatives already at the semiempirical level. The presented correlation enables a significantly more rapid and quantitative description of the hydrogen bonding strength than the much more time-consuming MTA method. Thus, WBIs are shown to provide a reliable means for fast prescreening of the energy of chelate hydrogen bonds potentially for any polyaromatic derivatives.

DFT Study on the Chemical Absorption Mechanism of CO2 in Diamino Protic Ionic Liquids.

Diamino protic ionic liquids (DPILs) possess a wide application prospect in the field of acid gas absorption. In this work, two representative DPILs, that is, dimethylethylenediamine 4-fluorophenolate ([DMEDAH][4-F-PhO]) and dimethylethylenediamine acetate ([DMEDAH][OAc]), which had been proved to display favorable CO2 absorption performance in experiments, were selected. Based on the solvation model, the different mechanisms of CO2 absorption by [DMEDAH]+ cations combined with different anions were investigated using the dispersion-corrected density functional theory method. Above all, the possible active sites of the reaction between DPILs and CO2 were analyzed by electrostatic potential (ESP) and electronegativity, and the transition states in each path were searched and verified by frequency calculation and intrinsic reaction coordinate calculation. Furthermore, the Gibbs free energy and reaction heat of each path were calculated, and the free energy barrier and enthalpy barrier diagrams were shown. It was found that the absorption path by the anion of [DMEDAH][4-F-PhO] was favorable in kinetics, while the absorption path by the cation was thermodynamically beneficial. In addition, [DMEDAH][OAc] only showed the possibility of cation absorption, and the mechanism of the transfer of active protons to weak acid anions and the formation of acetic acid molecules was more favorable. Moreover, through the structural analysis, bond order and bond energy calculation, ESP analysis of the ion pair absorption configuration, and comparison with the products of CO2 absorbed by isolated ions, it was found that the interaction between anions/cations and CO2 could weaken or enhance the interaction between anions and cations in different reaction steps. Hopefully, this study is helpful to understand the absorption mechanism of CO2 by DPILs and provides a theoretical basis for the R&D of multi-active site functionalized ILs.

Bond Synergy Model for Bond Energies in Alloy Oxides

In this work we introduce a metal-oxide bond-energy model for alloy oxides based on pure-phase bond energies and bond synergy factors that describe the effect of alloying on the bond energy between cations and oxygen, an important quantity to understand the formation of alloy oxides and their composition. This model is parameterized for binary cation-alloy oxides using density-functional theory energies and is shown to be directly transferable to multi-component alloy oxides. We parameterized the model for alloy oxide energies with metal cations that form the basis of corrosion resistant alloys, including Fe, Ni, Cr, Mo, Mn, W, Co, and Ru. We find that isoelectronic solutes allow quantification of pure-phase bond energies in oxides and the calculated bond energy values give sensible results compared to common experience, including the role of Cr as the passive-layer former in Fe–Ni–Cr alloys for corrosion applications. Additionally, the bond synergy factors give insights into the mutual strengthening and weakening effects of alloying on cation-oxygen bonds and can be related to enthalpy of mixing and charge neutrality constraints. We demonstrate how charge neutrality can be identified and achieved by the oxidation states that the different cations assume depending on alloy composition and the presence of defects.

Neighboring Cu toward Mn site in confined mesopore to trigger strong interplay for boosting catalytic epoxidation of styrene

Herein, we report an efficient controlled approach to reach the synergetic neighboring dual-metal active sites in the confined mesopore of silica. In this approach, Mn-bearing mesoporous molecular sieve was designed in advance via a metal-assisted in-situ assembly route and further employed as a starting carrier to accommodate more extraneous Cu by impregnation. Controlling copper loading (Cu/Mn = 0.2, 0.4, and 0.6), comparative catalysts were attained and precisely characterized by key physicochemical methods. Impressively, in-situ formed highly-dispersed MnOx covered on the mesopore become the prerequisite for producing interplayed active species with neighboring dual Cu-Mn sites. Catalytic results concerning styrene epoxidation together with DRIFTS experiments and calculated bond energy variation in expected reaction intermediates demonstrated the existed synergy derived from formed neighboring Cu-Mn species via weakening and reinforcing appointed chemical bonds in intermediates. This study provides the foreseeable possibility for attaining universal synergetic catalysts in industrial heterogeneous catalysis.

Simple and Accurate Exchange Energy for Density Functional Theory.

A non-empirical exchange functional based on an interpolation between two limits of electron density, slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman from 1984 which considered the response of a free-electron gas to an external periodic potential, but further assume that the perturbing potential also induces Bragg diffraction of the Fermi electrons. The interpolation function is motivated by the exact exchange functional of a hydrogen atom. Combined with our recently proposed correlation functional, tests on 56 small molecules show that, for the first-row molecules, the exchange-correlation combo predicts the total energies four times more accurately than the presently available Quantum Monte Carlo results. For the second-row molecules, errors of the core electrons exchange energies can be corrected, leading to the most accurate first- and second-row molecular total energy predictions reported to date despite minimal computational efforts. The calculated bond energies, zero point energies, and dipole moments are also presented, which do not outperform other methods.

A new color-adjustable self-emitting in SrGa2Ge2O8 substituted by Eu3+, energy transfer and the determination of luminescence center

To explore a new color-adjustable self-emitting in SrGa2Ge2O8:Eu phosphors, a series of experiments and characterization were carried out in this paper. Through a classic solid state method, we successfully synthesized the SrGa2-yGe2-zO8:xEu (0 ≤ x, y, z ≦ 0.2) phosphors. The resulting SrGa2-yGe2-zO8:xEu (0 ≤ x, y, z ≦ 0.2) phosphors had been structurally characterized by X-ray Powder Diffraction Refinements (XRD) and Energy Disperse Spectrometer (EDS). In the present study, it was found that under the excitation of 277 nm, by changing the concentration of doped europium ions, a series of color changes from cyan to white are obtained in SrGa2Ge2O8. The energy transfer from the host to the Eu ions occurs. And the energy transfer ability from the host to Eu3+ were shown to be induced when aluminum was substituted to the nominal composition. The bond energy calculation result shows that the doped Sr2+, Ga3+, Ge4+ ions are substituted by Eu3+, Al3+ and Si4+, respectively, which is consistent with the XRD Rietveld refinement analysis. Also, the EDS analysis shows that atomic ratio is 10:19:20 for Sr/Ga/Ge in SrGa2Ge2O8, which is consistent with the XRD result. Diffuse reflection (DR) spectra and electronic structure display the energy band gap is 4.49 and 3.487eV, respectively. Excited by the 260 nm light, it presents a broad band peaks from 350 to 650 nm with the peak at 441 nm. When Al3+/Si4+ ions are doped in it, the red-shift of the matrix and the photoluminescence improvement of SrGa2Ge2O8: Eu can be found.