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Two-dimensional (2D) materials have attracted much attention as anode materials for lithium ion batteries. However, most of the 2D materials are semiconductors with limited electron transportation. In this paper, the electronic properties of Cu 2 Si monolayer and adsorption and diffusion of Li/Na on Cu 2 Si monolayer were investigated by the density functional theory. The Cu 2 Si monolayer shows metallic characteristics. The adsorption energies are around −2.5 eV, which is stronger than those of Li/Na absorbed on other 2D materials. In addition, the diffusion energy barriers are 0.15 and 0.11 eV for Li and Na diffuses on Cu 2 Si monolayer, respectively, indicating that Cu 2 Si monolayer can be fast charged/discharged. These results indicate that Cu 2 Si monolayer can be a promising anode material for lithium and sodium ion batteries. Density functional theory calculations show that the Cu 2 Si monolayer is metallic material, lithium and sodium show strong adsorption on the Cu 2 Si monolayer, but with small diffusion energy barrier. Thus, Cu 2 Si monolayer can be used as a promising anode material for lithium and sodium ion batteries. Image 1 • Adsorption and diffusion of Li/Na on Cu 2 Si monolayer were investigated. • Li and Na show strong adsorption on the Cu 2 Si monolayer. • The diffusion barriers are relative small for Li and Na on Cu 2 Si monolayer. • Cu 2 Si monolayer can be used as anode materials of LIBs and SIBs. [ABSTRACT FROM AUTHOR]

In this paper we present the results of a high–resolution single crystal X–ray diffraction experiment of a triphenylantimony diacrylate (Ph 3 Sb(O 2 CCH=CH 2 ) 2 ( 1 )) and a subsequent charge density study based on a topological analysis according to quantum theory of atoms in molecules (QTAIM) together with density functional theory (DFT) calculation of isolated molecule. The QTAIM was used to investigate nature of the chemical bonds and molecular graph of Ph 3 Sb(O 2 CCH=CH 2 ) 2 complex. The molecular graph shows that only in one acrylate group there is an evidence of bonding between antimony and carbonyl oxygen atom in terms of the presence of a bond path. Thus the molecular graph for this class of compounds does not provide a definitive picture of the chemical bonding and should be complemented with other descriptors, such as and а source function (SF), noncovalent interaction (NCI) index and delocalization index (DI). Moreover the realization of π…π interactions between double bonds of acrylate groups in adjacent molecules allowed us to carry out a thermopolimerization reaction in crystals of Ph 3 Sb(O 2 CCH=CH 2 ) 2 complex and to determine a probable structure of polymer by solid state CP/MAS 13 C NMR. [ABSTRACT FROM AUTHOR]

In this paper, the structural, electronic, and magnetic properties of Ga, Ge, P and Sb doped monolayer arsenene have been systematically investigated by first-principles calculations based on density functional theory. The properties of monolayer arsenene can be effectively tuned by substitutional doping. Especially, the dopant Ga could lead to an indirect-to-direct bandgap transition and doping a Ge atom could exhibit dilute magnetic semiconductor property. In addition, the second Ge atom slightly prefers to occupy the next nearest-neighbor site of As atom to form the complex substituted defect (Ge As - As - Ge As ) in As 30 Ge 2 system and is found to be anti-ferromagnetic coupling. The diverse electronic and magnetic properties highlight the potential applications of monolayer arsenene in electronics, optoelectronics and spintronics. [ABSTRACT FROM AUTHOR]

In this paper, the effects of biaxial [110] strain synergistic vacancy defects on the binding energy, electronic structure, and optical properties of monolayer MoS 2 were investigated using first-principles based on density functional theory. The results show that the monolayer MoS 2 is the most stable in the unstressed state, when it has vacancy defects, the stability decreases slightly, and the binding energy decreases with the increase of the absolute value of the strain. Monolayer MoS 2 is a semiconductor with a direct band gap of 1.73 ​eV. When Mo-vacancy appears, the band gap decreases significantly and the metallicity increases. When S-vacancy appears, the direct band gap transforms into an indirect band gap and the forbidden bandwidth decreases. The optical properties of the material are red-shifted by tensile strain, and blue-shifted by compressive strain. The strain coordinated vacancy defects have a significant effect on the regulation of the optical properties of monolayer MoS 2. The synergistic strain effect of vacancy provides some theoretical support for the application of monolayer MoS 2 in optics and other fields. The first principle calculation method based on density functional theory is used to study the electronic structure of monolayer MoS 2 and its vacancy structure. Different strains are applied to three different systems to improve the optical properties. The optical properties of materials can be significantly improved by strain synergetic vacancy. [Display omitted] • Effects of strain and vacancy defects on monolayer MoS 2 were investigated. • Using first principles based on density functional theory. • Results show that the synergistic strain of vacancy can effectively tune the optical properties of monolayer MoS 2. • Band gap of monolayer MoS 2 decreases when vacancy defects appear. • The strain will make the optical parameters of the material red shift or blue shift. [ABSTRACT FROM AUTHOR]

The electronic, magnetic, optical and thermoelectric properties of delafossites XMnO 2 (X ​= ​Au, Ag, Cu) have been calculated by DFT approach. The monoclinic phase of crystal structures with space group C2/m (12) are taken for the investigation. The band structures and density of states analysis show CuMnO 2 , AuMnO 2 are ferromagnetic materials. The bandgap values of AuMnO 2 , AgMnO 2 and CuMnO 2 for up spin channel are 1.67 ​eV, 2.43 ​eV and 1.32 ​eV, respectively. The optical properties are determined in terms of dielectric constants, refractive index, absorption, and other dependent parameters. The absorption of light energy was found from visible to ultraviolet regions which increases their importance for optoelectric applications. In the end, thermoelectric properties are calculated by BoltzTrape Code. The power facter ascertain thermoelectric efficiency which is measured in terms of Seebeck coefficient and electrical conducitivity. The specific heat capacity and other thermodynamic papers are described. Therefore, the transition metals based delafossites are suitable for thermoelectric and optoelectronic applications. Crystal structures of XMnO 2 (X ​= ​Ag, Au, Cu) in monoclinic phase (top), and temperature-dependent thermoelectric parameters; Seebeck coefficient and Power factor (bottom). [Display omitted] • Above room temperature ferromagnetism, and spintronic applications. • Quantum spin of electrons dominant the charge with multifunctional properties. • Exchange mechanism certifies the ferromagnetism by electron spin instead of magnetic ion clustering. • Half metallic ferromagnetism and 100% spin polarization. • Large value of electrical conductivity and ultralow low values of thermal conductivity. [ABSTRACT FROM AUTHOR]

Titanate is regarded as a highly selective inorganic adsorbent for removing 90Sr. A sol-gel method was developed to prepare the K 2 Ti 6 O 13 /SiO 2 adsorbent using optimized annealing temperatures. A well-crystallized structure of the K 2 Ti 6 O 13 /SiO 2 phase has been identified after the annealing temperature from 500 to 600 ​°C. The crystallized structure shows uniform ion sites for Sr2+ replacement, and the K 2 Ti 6 O 13 /SiO 2 adsorbent shows high adsorbability and selectivity for metal ions at neutral pH in radioactive wastewater with the following selectivity orders: Sr2+ ​> ​Ca2+ ​> ​Mg2+ ​> ​Na+. The breakthrough curve of Sr2+ showed that 0.78 ​g of K 2 Ti 6 O 13 /SiO 2 was able to decontaminate 152 ​cm3 of blended solution containing 100 ​ppm of Sr2+. In addition, the adsorption mechanism of high selectivity for Sr2+ was also further proposed and proved by Density functional theory (DFT) calculations. A highly selective removal of Sr2+ among some competitive ions (Sr2+ ​> ​Ca2+ ​> ​Mg2+ ​> ​Na+) were highlighted in this paper using the K 2 Ti 6 O 13 /SiO 2 adsorbent prepared by a sol-gel method for potential use in radioactive wastewater. The experimental glass column packed with K 2 Ti 6 O 13 /SiO 2 shows high capacity to decontaminate Sr2+ from high salinity wastewater. The mechanism of high selectivity was also further proved by Density functional theory (DFT) calculations, which was in good agreement with the experimental values. [Display omitted] • A highly selective removal of Sr2+ using K 2 Ti 6 O 13 /SiO 2 adsorbent. • High capacity to decontaminate Sr2+ from high salinity wastewater. • The mechanism of high selectivity proved by DFT calculations and experimental. [ABSTRACT FROM AUTHOR]

Using density functional theory with local spin density approximation and taking SrRuO 3 as an example, the crystal structure of ABO 3 perovskite oxide and the rectangular deformation of the BO 6 octahedron were studied. It was found that the degree of octahedral rectangular deformation of orthorhombic SrRuO 3 is much larger than Jahn–Teller distortion, therefore, cannot be ignored. The lattice constant a is greater than b in SrRuO 3 (as well as LaCrO 3 , LaGaO 3 , and PbRuO 3) because the side length of rectangle along x direction, a oct , is larger than that along y direction, b oct ; and the tilting angle of the octahedron, φ T , is smaller than arccos (b oct / a oct). We found that in ABO 3 oxide, BO 6 octahedral rectangular deformation has a universality and, consequently, a oct ≠ b oct. We discussed in detail the changes of lattice constants caused by rectangular deformation of the octahedron and divided orthorhombic ABO 3 oxides into the following three categories: a oct ​> ​ b oct with a > b ; a oct ​> ​ b oct with a < b ; and a oct ​≤ ​ b oct with a < b. The relationship between the rectangular deformation and the rotation (tilting) angle or tolerance factor is analyzed. As the symmetry and lattice constants of SrRuO 3 are rather inconsistent, we have analyzed and clarified them. The influence of rectangular deformation of the octahedron on the electronic structure and magnetic properties of SrRuO 3 was also calculated using first principles. [Display omitted] • With the rotation and tilting of octahedron Pbnm SrRuO 3 will experience rectangular deformation. • SrRuO 3 (as well as LaCrO 3 , LaGaO 3 and PbRuO 3) all have a > b, the reasons are analyzed. • Dozens of literatures give lattice constants a < b for Pbnm SrRuO 3 , to which we have paid attention in this paper. • The relationship between the rectangular deformation and the rotation (tilting) angle or tolerance factor is analyzed. [ABSTRACT FROM AUTHOR]

Exploring an operative approach to design materials for phosphor-converted light-emitting diode (pc-LED) remains a tough challenge, in which host structure of phosphor plays a decisive role. In this paper, we report the synthesis, structure and property analysis of Y 2 ZnGe 4 O 12 :Eu3+. The blue emission (380–500 ​nm) from the host lattice intrinsic defect and the orange-red emission (500–800 ​nm) from Eu3+ under an ultraviolent excitation was observed in the solid solution. EDX analysis and Rietveld refinement on both XRPD and NPD data indicate the existence of host lattice intrinsic defect of Y 2 ZnGe 4 O 12 ; Density Functional Theory (DFT) calculations suggest the oxygen and germanium vacancies induce the blue emission. The structural analysis implies the orange-red emission comes from the enhanced 5D 0 – 7F 4 transition of Eu3+ from an antiprism crystal-field. The exciton distribution mechanism was suggested to explain the light tuning and a mathematical description was given to demonstrate the manipulation of the blue and red lights. This work may inspire further work of new solid-state phosphor designing. A continuously adjustable white-light-emitting phosphor in wide range of correlated color temperature (CCT) was synthesized through careful control of europium doping concentration in Y 2-x Eu x ZnGe 4 O 12. Blue emission band was found originated form structural-defect-introduced non-bonding orbital, offering insight on designing new defect luminescence materials. [Display omitted] • Complete luminescence study on a novel phosphor host lattice system of Y 2 ZnGe 4 O 12 :Eu3+. • Host defect luminescence study by structural analysis and DFT calculations. • Abnormal enhanced 5D 0 – 7F 4 transition of Eu3+ from crystal field effect. • Obtainment of a series of cold to warm white lights. [ABSTRACT FROM AUTHOR]

At ambient pressure both CaTe and SrTe are known to exist in NaCl type structure (B1 phase) and undergo structural transition at high pressure to CsCl type structure (B2 phase). Most theoretical studies presented regarding the structural transition from B1 to B2 phase are based upon enthalpy comparisons. In this paper, we have computed elastic constants C 11 , C 12 , and C 44 for both phases at various pressures and used Born stability conditions to compare the relative mechanical stability of both phases with pressure. The dynamical stability of these structures has been investigated using phonon dispersion calculations at different pressures. Our study finds that phonon dispersion calculations match well with enthalpy based predictions for the transition from B1 to B2 phase. Moreover, the Born stability conditions are necessary but not sufficient conditions to predict the structural stability of a crystal. Both CaTe and SrTe are 3D Dirac metals in the B2 phase and exhibit linear dispersions of electronic states near the Fermi level. [Display omitted] • Structural transition from B1 to B2 phase in CaTe and SrTe. • The Dirac-like dispersions are found in high pressure B2 phase of both CaTe and SrTe. • Dirac-like dispersions result from the hybridization of Ca/Sr d x 2 - y 2 and d z 2 and Te- p states. [ABSTRACT FROM AUTHOR]

High-entropy ceramics have been increasingly attracting great attention due to their novel properties and widespread applications. In this paper, the local lattice distortion (LLD) of hexagonal closed-packed high-entropy (MoNbTaV) (AlSi) 2 and the influence on thermodynamic properties are studied using density functional theory and special quasi-random structure for modelling the chemical disorder. The comparative study between pristine and distorted structures shows that LLD improves the stability and ductility of (MoNbTaV) (AlSi) 2 , in spite of the little effect on lattice constants. Then LLD is quantified in terms of the standard deviation of statistical distribution of bond lengths. The results show that in (MoNbTaV) (AlSi) 2 , the LLD in the intra-layer is obviously stronger. Moreover, the influence of LLD on electronic structure is further studied, showing that the larger DOS at E F may be correlated with the larger LLD. The Fermi level of distorted structure is closer to the bottom of pseudogap, and the TDOS at Fermi level decreases significantly, so the LLD stabilizes the structure. Especially, the effect of LLD on thermodynamic properties is deeply investigated. Stemming from the normal high-temperature softening of vibration of LLD, thermodynamic entropy is larger, the thermal expansion is stronger, and the heat capacity is enhanced particularly at low temperature. The present study shows that the stability, ductility and thermodynamic properties can be adjusted by LLD, so is valuable for the understanding and designing of the multi-anionic high-entropy ceramics. LLD and the influence on thermodynamic properties of (MoNbTaV) (AlSi) 2 have been studied with density functional theory. LLD leads to the bond lengths of atomic pairs extend from the middle toward the two sides, indicating that the atoms deviate profoundly from their ideal lattice sites, which further influences the structural parameters, stability, crucial physical and chemical properties of (MoNbTaV) (AlSi) 2. So, the thermodynamic properties can be regulated by magnitude of LLD. [Display omitted] • The distortion apparently improves the ductility, stability and anisotropy. • The lattice distortion in the same layers is obviously stronger. • For materials with large size mismatch or charge transfer, large LLD are expected. • The LLD significantly affects the thermodynamic properties. [ABSTRACT FROM AUTHOR]

In the process of heating, atomic thermal motion causes an increase in Cu or Zn anti-sites and the degree to which atoms randomly occupy sublattices. The disordered solid solution can be separated into partially disordered and fully disordered solid solutions, and the transition from a fully ordered structure to a fully disordered structure of the solid solution should occur as an evolutionary process of atoms that randomly occupy sublattices to different degrees. In this paper, the concept of "disorder degree" is proposed, and a pseudo-atomic lattice inversion potential method is used to simulate the order to disorder transition of CuZn solid solution. The potential parameters can be obtained using density functional theory (DFT) calculation and Chen's lattice inversion method. The results indicate that the lattice distortion exhibits a quadratic relationship in which the disorder degree weakens the cohesive energy in the order-disorder transition process. The calculated vibrational entropy difference between the fully ordered B 2 and fully disordered A 2 CuZn solid solution is 0.24 k B /atom. Furthermore, a new pseudo-atom γ -(Zn or Cu) system is built to calculate the thermodynamic properties of a non-stoichiometry Cu-Zn alloy system, and the results show that the vibrational entropy, specific heat capacity, and bulk modulus exhibit an approximately linear change with Zn concentration. The vibrational entropy and bulk modulus are sensitive to the phase transition, and the slope mutation facilitates the determination of the phase boundary. The order-disorder transition of the solid solution can be treated as an evolutionary process of atoms that randomly occupy sublattices to different degrees. Image 1 [ABSTRACT FROM AUTHOR]

A detailed theoretical investigation on the structural, electronic, optical and thermoelectric properties of the quaternary BaAg 2 GeS 4 compound is presented in this paper. Within the framework of density functional theory (DFT), calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method are performed. The band gap obtained using the Tran-Blaha modified Becke-Johnson exchange potential shows improved values as compared with the generalized gradient approximations with the Wu-Cohen version (GGA-WC). Therefore these results are used to determine the optical and thermoelectric properties. Results show that the BaAg 2 GeS 4 compound is an indirect gap semiconductor. It can be used as effective ultraviolet absorber provided that it exhibits a wide absorption band and high absorption coefficient up to 182.820 (104/cm). Thermoelectric properties results show promising characteristics of the studied compound, with the best doping being in the range of 1.1 × 10 18 and 1.3 × 10 19 (cm−3) depending on the working temperature. Image 1 [ABSTRACT FROM AUTHOR]

Extensive studies have demonstrated that all-inorganic lead-free halide perovskite solar cells as promising photoelectric devices are receiving great attention. In this paper, we have investigated the structures, electronical and optical properties of perovskite Cs 2 Ti(Br 1-x Y x) 6 (Y = Cl, I, x ​= ​0, 0.25, 0.5, 0.75, 1). When x ​= ​0.25, the system Cs 2 Ti(Br 0.75 Cl 0.25) 6 has the suitable band gap value. With the increase of Cl content, the absorption coefficients showing blue shift which lead to the optical performance slightly decreased. But the systems become more stable. For the substitution of I to Br, the band gap values are lower than the optimal one. As to optical calculations, we find that the systems show obvious red shift, which result in the optical performance enhanced. However, the systems become unstable and not easy to be prepared. All calculations reveal that these excellent properties make Cs 2 Ti(Br 0.75 Cl 0.25) 6 as an ideal candidate material for perovskite solar cells. Cs 2 Ti(Br 0.75 Cl 0.25) 6 is chose as the most potential photoelectric material. Image 1 • Different Br-site substitution contents are considered in Cs 2 Ti(Br 1-x Y x) 6. • Obvious redshift implies enhancement of optical properties in Cs 2 Ti(Br 1-x I x) 6. • The stability is improved signally due to the doping of Cl atoms. • Cs 2 Ti(Br 0.75 Cl 0.25) 6 is chose as the most potential photoelectric material. [ABSTRACT FROM AUTHOR]

The Cu-based oxychalcogenides among p-type transparent conducting materials (TCMs) demonstrate significant results in term of their optoelectronic properties. So, they are being focused on our current study. In this paper, we reported a detailed analysis relating to the spin-dependent electronic and optical properties of Cu-based Lanthanide oxychalcogenides materials, ACuOS (A ​= ​La, Ce and Pr) by means of Density Functional Theory (DFT). We observe a decrease in the energy band-gap values for the substitution of lanthanide La→Pr which was in a fine agreement to the experimental results. The band-gap energy values are concluded to be smaller for the case of spin up in comparison to spin down case. The majority and minority spin cases of the band structures and density of states for the three materials are compared and discussed in detail. We also computed spin-dependent optical parameters like the real and imaginary parts of dielectric function, refractive index, reflectivity, absorption coefficient and the electron energy loss function for radiations up to energy value of 14 ​eV. Our investigated optical parameters for these Cu-based oxychalcogenides reveals dissimilarities for both the spin up and down, which are the outcomes of the energy band-gap variations and also the existence of additional structures closer to the Fermi levels which are mostly due to the lanthanides 4f electrons. Their basic material properties including their crystal structures, optical and electronic properties will be covered, as well as their device applications. Also, the development of performance enhancement strategies including doping and other innovative ways to improve performance is still not satisfactory. This has impeded the development of many devices such as photovoltaics, sensors, and transparent electronics properties of materials. Image 1 • DFT calculations for some physical properties of ACuOS (A ​= ​La, Ce, Pr) compounds. • Decrease in the energy bandgap values in going from La to Pr compounds is observed. • Spin up and down cases of the BS and DOS for the materials are discussed in detail. • The spin dependent optical properties for these compounds are also computed. [ABSTRACT FROM AUTHOR]

In this paper, we report the results of theoretical calculation on the structural, electronic, optical and thermoelectric properties of 2T-Al 2 MgC 2 compound. These properties are investigated through the calculations based on the density functional theory and Boltzmann transport theory. Our calculated structural parameters are in very good agreement with other experimental and theoretical values available in the literature. Studied material has an indirect band gap K Γ − L of 2.579 eV calculated with the Tran-Blaha modified Becke-Johnson exchange (mBJ) potential, which is higher than those obtained with the standard functionals. 2T-Al 2 MgC 2 compound has a wide absorption band from the high energy zone of visible to ultraviolet region. While it shows the transparent properties when the photon energy is lower than 2.579 eV and beyond 25 eV. Considered ternary is a good thermoelectric material with high thermopower and the figure of merit close to unity. At the hole (electron)-doping level of 1 × 10 17 (cm−3), the calculated figure of merit is 0.98 (0.97). Image 1 [ABSTRACT FROM AUTHOR]

One-pot three-component Arbuzov-type reaction, involving anhydrous cadmium acetate, dimethyl sulfite, and tetraethylammonium iodide, has produced the cadmate salt, [Et 4 N] 2 [Cd(OMs) 4 ] (1) revealing weakly-coordinating methanesulfonate (OMs) ligands inside the metal-coordination sphere. The 'ate' salt 1 was found useful as a precursor in the preparation of coordination polymers with compositions, [Cd(OMs) 2 (MeOH)] n (2) and [Cd(OMs) 2 (H 2 O) 2 ] n (3), when subjected to crystallization in a methanol/chloroform mixture, in dry and ambient conditions, respectively. Compounds 1–3 were characterized by spectroscopic [1H, 13C NMR, FT-IR] techniques, and elemental and thermogravimetric analysis, while the structural attributes of 2 and 3 were investigated using single-crystal X-ray diffraction. The composition of 1 was further scrutinized by electrospray-ionization mass-spectrometry (ESI-MS). The crystal structure of 2 exhibits formation of a two-dimensional (2-D) layer facilitated by the bidentate (μ 2) and tridentate (μ 3) modes of coordination of sulfonate ligands around the metal center. The structure of 3 demonstrates the formation of 1-D linear chains, comprising of eight-membered cyclic [−Cd–O–S–O−] rings, owing to the bridging bidentate (μ 2) mode of coordination of the sulfonate ligands. The involvement of hydrogen-bond interactions in 2 and 3 further perpetuates the assemblies into 2-D and 3-D supramolecular coordination polymers, respectively. This paper reports noticeable features such as, (a) cadmate dianion was afforded by the in situ generation of methanesulfonate ligands and subsequent complexation to the Cd(II) atom; (b) ability of alkanesulfonate ligand to display flexible coordinating behaviour [(μ 2 and uncommon (μ 3)] and prolific H-bond acceptor; (c) competitive ligation between strong coordinating solvents (MeOH and H 2 O) and weakly-coordinating methanesulfonate ligands; (d) effect of types and number of solvent molecules around the metal center with their participation in non-covalent interactions in bringing variation in the structural outcome; (e) the values of distances of Cd–O bonds in 1 and 2 fall in the range of 2.24 Å to 2.29 Å, suggesting the presence of direct metal-sulfonate interactions. The dispersion-corrected density functional theory (DFT-D) and Bader's quantum theory of atoms in molecule (QTAIM) (primary and secondary) studies explored the structures, electronics, and non-covalent interactions of compounds 2 and 3. Additionally, among different involved non-covalent interactions, Hirshfeld surface analysis emphasized the presence of O⋯H/H⋯O contacts as the dominant intermolecular non-covalent interactions as the consolidating factor in crystal packing, in both compounds. Structural variations in Cd(II) coordination polymers based on weakly-coordinating methanesulfonate ligand are tuned by the combined effect of solvents, ligand coordination modes, and non-covalent interactions. Image 1 • Synthesis and characterization of a new cadmate salt used for the construction of coordination polymers. • The compounds are characterized by FT-IR, 1H, 13C, elemental techniques. • Crystallographic study reveals direct Cd(II)-methanesulfonate bonds and non-covalent interactions in construction of 2D/3D supramolecular motifs. • Structural outcomes depend upon the combined effect of solvent molecules, ligand coordination, and non-covalent interactions. • DFT and Hirshfeld surface study are used to understand structural and non-covalent interactions. [ABSTRACT FROM AUTHOR]

In present paper, lithium phosphate (Li 3 PO 4) promoted by nano-gold (denoted as Au/Li 3 PO 4) was used in gas phase propylene oxide (PO) rearrangement to produce allyl alcohol (AA). It was found that the support of gold could improve the catalytic activity as compared with pure Li 3 PO 4. Au/Li 3 PO 4 with gold loading of 0.042 wt% showed higher catalytic performance. The enhancement might come from the increase of the strength and amount of strong basic sites after gold deposition. Results of XPS spectra and density functional theory (DFT) verified that the charge transfer from oxygen species to gold species led to the electron-rich gold species, which acted as stronger base sites. The charge in Au/Li 3 PO 4 is transferred from oxygen species to gold species, forming an electron-rich gold that acts as a stronger base site, thereby increasing the catalytic activity of Au/Li 3 PO 4. Image 1 • Au/Li 3 PO 4 showed higher catalytic performance for PO rearrangement to AA. • FT-IR, CO 2 -TPD, XPS and DFT were used to analyze the reason for enhancement. • The enhancement might come from the strength and amount of strong base sites. • The electron-rich gold species could act as stronger base sites. [ABSTRACT FROM AUTHOR]