Crystal Structure, Thermal Behavior, and Photocatalytic Activity of

Article Cite This: Inorg. Chem. XXXX, XXX, XXX−XXX

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Crystal Structure, Thermal Behavior, and Photocatalytic Activity of NaBiO3·nH2O Md Saiduzzaman,† Sayaka Yanagida,† Takahiro Takei,† Nobuhiro Kumada,*,†,⊥ Kazuya Ogawa,‡ Chikako Moriyoshi,§ Yoshihiro Kuroiwa,§ and Shogo Kawaguchi∥ †

Center for Crystal Science and Technology, University of Yamanashi, 7-32 Miyamae-cho, Kofu, Yamanashi 400-8511, Japan Graduate Faculty of Interdisciplinary Research, University of Yamanashi, 4-3-11 Takeda, Kofu, Yamanashi 400-8511, Japan § Department of Physical Science, Hiroshima University, 1-3-1 Kagamiyama, Higashi-Hiroshima, Hiroshima 739-8526, Japan ∥ Research and Utilization Division, Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan

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S Supporting Information *

ABSTRACT: The crystal structure of NaBiO3·nH2O was refined using synchrotron powder X-ray diffraction and was assigned to a trigonal unit cell (space group P3̅) consisting of layered structures formed by edge-sharing BiO6 octahedra and consisting of an interlayer composed of water molecules sandwiched between two layers of sodium atoms, perpendicular to the c axis. An intermediate phase was observed during the dehydration of the hydrated compound. Density of state calculations showed hybridization of the Bi 6s and O 2p orbitals at the bottom of the conduction bands for both the hydrated and the dehydrated phases, which narrows the band gap and promotes their photocatalytic activity in the visible region.

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In this paper, we report the first crystal structure refinement of NBH and its structural changes at elevated temperatures using in situ high-temperature SPXRD data and density of state (DOS) calculations. We also compare the photocatalytic activities of NBO and NBH for phenol degradation under visible light irradiation (λ ≥ 420 nm).

INTRODUCTION

Commercial NaBiO3·nH2O (n ≈ 1.35, hydrated NBH) is a useful starting material for the hydrothermal synthesis of novel compounds with various crystal structures, including doubleperovskite-type superconductive bismuthates,1,2 LiBiO3 with a LiSbO3-related structure,3 trirutile-type ABi2O6 (A = Mg, Zn),4 ilmenite-type AgBiO3,5 fluorite-type structures,6 SrBi2O6 and BaBi2O6 with a PbSb2O6-type structure,7−9 CdBi2O6 with a MnSb2O6-type structure,10 and pyrochlore-type structures.11,12 Until recently, however, an accurate crystal structure of NBH has not been determined. In a previous study, Aurivillius13 assumed a hexagonal unit cell from X-ray diffraction (XRD) data but was unable to determine the space group. The crystal structure of dehydrated NaBiO3 (NBO) was successfully refined as an ilmenite structure assigned to the R3̅ space group,5,14 and other studies reported that NBH changes to an ilmenite-type structure after dehydration above 140 °C.15,16 For the first time, we refine the NBH crystal structure using synchrotron powder X-ray diffraction (SPXRD) data and describe its structural changes from room temperature to 500 °C. While the photocatalytic activity of NBO for the degradation of various organic compounds has been reported extensively,16−23 there have been few photocatalytic studies using NBH.23−25 Specifically, there are numerous studies reporting phenol degradation with NBO,18,20,25 but none have been reported for NBH. © XXXX American Chemical Society

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EXPERIMENTAL SECTION

NaBiO3·nH2O was purchased from Kanto Chemical Co., Inc. of Japan. SPXRD measurements were performed at the BL02B2 powder diffraction beamline at SPring-8, Hyogo, Japan. The powder samples were sealed in a glass capillary (for room-temperature SPXRD) with an inner radius of 0.2 mm and a quartz capillary (for high-temperature SPXRD) at a heating rate of 10 K min−1. The data were collected at a constant wavelength (λ = 0.413853 Å) at room temperature and high temperature. EXPO-200426 was used to solve the crystal structure. The crystal structure was refined using the Rietveld program RIETAN-FP27 and was visualized using VESTA software.28 Secondharmonic generation (SHG) was performed by using a high-power laser beam (wavelength 1064 nm, power 1.2 W). Diffuse-reflectance spectra (DRS) were collected using a spectrometer (JASCO V-550 spectrometer) and were converted using the Kubelka−Munk function. Thermal stability was investigated using thermogravimetric analysis (TGA) (Rigaku Thermo Plus) with a heating rate of 10 °C min−1. DOS calculations for NBO and NBH (neglecting the oxygen in water molecules) were performed in the framework of functional Received: March 27, 2018

A

DOI: 10.1021/acs.inorgchem.8b00799 Inorg. Chem. XXXX, XXX, XXX−XXX

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Inorganic Chemistry

Figure 1. Rietveld refinement patterns from the synchrotron powder diffraction data for NaBiO3·nH2O. The markers and solid lines denote the experimental and calculated profiles, respectively. In the middle portion, the short vertical lines denote the positions of possible Bragg reflections. theory with the projector-augmented wave (PAW) pseudopotentials method using the Vienna ab Initio Simulation Package.29,30 Generalized gradient approximation (GGA) with Perdew−Burke− Ernzerhof (PBE) parametrization was used. The described electron wave function expanded in plane waves up to the cutoff energy of 400 eV. A Monkhorst Pack 7 × 7 × 7 k-point mesh was used to calculate the electronic properties. In the DOS curves, the top of the valence band was fixed at 0 eV. An aqueous phenol solution (20 ppm) was prepared with ultrapure water, and the catalyst was added to a concentration of 3 g/L. The solution was stirred and irradiated with visible light from a 300 W Xe lamp (UXR-300DU, Ushio Inc.) with a 420 nm sharp cut filter (GG420, SHIBUYA OPTICAL Co., Ltd.). The time-dependent phenol concentration was evaluated by liquid chromatography (JASCO LC-2000).

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RESULTS AND DISCUSSION Structural Refinement. The synchrotron powder diffraction pattern of NBH was indexed completely to a trigonal

Figure 3. Crystal structures of NaBiO3·nH2O (a) and NaBiO3 (b) along the c axis.

Figure 2. NaBiO3·nH2O crystal structure and average bond lengths between elements.

unit cell of a = 5.60382 (6) Å and c = 7.4223 (1) Å. The final reliability (R) factors in the Rietveld analysis of this structural model led to reasonable values of Rwp = 8.24% and Rp = 6.23%. The details of the structure refinement and the structural parameters are summarized in Tables S1 and S2, respectively. The lattice parameters, the unit cell volume, and the observed

Figure 4. TG-DTA curve of NaBiO3·nH2O up to 500 °C.

B

DOI: 10.1021/acs.inorgchem.8b00799 Inorg. Chem. XXXX, XXX, XXX−XXX

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Figure 7. Tauc plot for the estimation of the band gap for NaBiO3· nH2O and NaBiO3. Figure 5. Structural transformations of NaBiO3·nH2O from room temperature to 502 °C.

density are similar to those previously reported using XRD data.13 Rietveld refinement of NBH was carried out for eight possible trigonal space groups, including P3, P3̅, P3m1, P321, P3̅m1, P31m, P312, and P3̅1m. The lowest R values (excluding impurities) were found for P3̅ (Rwp = 8.24%) and P312 (Rwp = 8.25%). Other space groups were excluded due to a negative isotropic displacement parameter (Biso), unsatisfactory crystal structure, and/or higher R values (Rwp = 8.66−14.2%). The P3̅ space group is centrosymmetric, whereas the P312 space group is noncentrosymmetric. Centrosymmetry was verified by means of second-harmonic generation (SHG). Figure 1 shows the observed and calculated patterns obtained from synchrotron powder diffraction. Crystal Structure. There is a topotactic relationship between the crystal structures of the hydrated and dehydrated phases. The crystal structures of both NBH and NBO show layered structures formed by edge-sharing BiO6 octahedra. The interlayers of NBH consist of water molecules sandwiched between two layers of sodium atoms that are perpendicular to the c axis, as shown in Figure 2. Na atoms in the interlayer are surrounded octahedrally by six O atoms: three O atoms from the BiO6 layer and three O atoms from water molecules. The

Figure 8. Time dependence of the photocatalytic degradation of phenol using NaBiO3 and NaBiO3·nH2O.

Figure 6. Crystal structure transformation from the hydrated to the dehydrated phase of NaBiO3. C

DOI: 10.1021/acs.inorgchem.8b00799 Inorg. Chem. XXXX, XXX, XXX−XXX

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Figure 9. DOS curves simulated by first-principles DFT calculations for NaBiO3 (a) and NaBiO3·nH2O (b).

the tunnel structure along the c axis does not form an ilmenite phase, as shown in Figure 3. The second and third mass loss steps occur above 390 °C and result from the loss of oxygen, accompanied by the reduction of Bi5+ to Bi3+. The calculated mass loss (5.25%) was somewhat larger than the observed value (4.18%). Above 390 °C, dehydrated NaBiO3 decomposed to ε-Bi2O3 and Na2O (SPXRD data from 427 to 452 °C was consistent with ε-Bi2O3; Na2O cannot be identified by SPXRD), and finally, above 452 °C, ε-Bi2O3 and Na2O reacted to form NaBiO2. Optical Properties. The optical absorption spectra for NBO and NBH are shown in Figure S3. These absorption spectra show that the NBO and NBH absorption edges lie within the visible region. Band gap energies were estimated using the dependence of (hαν)2 on hν, assuming direct transitions.20 Tauc plot estimations of band gap energy for polycrystalline samples has been reported to give accurate values for monazite-type oxides.33 Figure 7 shows band gap energies of 2.4 and 2.5 eV for NBH and NBO, respectively, which are similar to previously reported data.16,20,24 Photocatalytic Activity and DOS Calculations. The photocatalytic activities of the hydrated NBH and the dehydrated NBO compounds were characterized by the decomposition of phenol at an initial concentration of 20 ppm using a 0.15 g sample in 50 mL of ultrapure water. Time profiles of C/C0 under visible-light irradiation (λ ≥420 nm) are shown in Figure 8. Suspensions were magnetically stirred in the dark (30 min) to ensure the phenol adsorbed on the sample surface. During this period, the phenol concentration decreased minimally. Under visible irradiation, phenol degradation was almost complete after 70 min in the presence of both NBO and NBH. The similar photocatalytic activities for NBO and NBH result from the almost identical environment of their conduction bands,8,34 as shown in Figure 9. Both bands display hybridization of the Bi 6s and O 2p orbitals, which is suitable for the high mobility of photoexcited electrons in the sp bands.17 While an earlier study proposed that the water in NBH may affect its photocatalytic properties,23 we did not observe any influence on phenol degradation by the crystalline water in NBH.

Na−O distance (2.43(3) Å) to the BiO6 layer is shorter than that (2.56(3) Å) to the water molecules. The former value is similar to those (2.397(8) and 2.47(1) Å) for NBO, where the Na atoms have the same octahedral coordination. The longer Na−O distance in NBH may be due to the H atoms in the water molecules. The array of Na atoms along the c axis runs straight through the hexagonal tunnel of the BiO6 layers, as shown in Figure 3. The water molecules form a coplanar triangle on the ab plane, which is located above the corners of the hexagonal tunnel. The coordination environment of the Na atoms and water molecules is shown in Figure 2. The average Bi−O distance in a BiO6 octahedron is 2.08 Å (Figure 2), and this value is nearly in agreement with other pentavalent bismuths (2.09−2.116 Å) observed in Ba 2 NdBiO 6 , 31 Ba2YbBiO6,31 LiBiO3,3 MgBi2O6,4 NBO,5 BaBi2O6,8 and SrBi2O6.9 Thermal Behavior. Figure 4 shows the TG-DTA curve of NBH. The TG curve indicates three mass loss steps, similar to previously published reports that describe the mass loss of NBH.23,32 Here, we discuss the structural changes of NBH using in situ high-temperature SPXRD (Figure 5). The first mass loss step (−7.65%, n = 1.29) correlates to the removal of crystalline water at approximately 155 °C, as shown in Figure 4. This water loss corresponds to the absence of a characteristic (001) diffraction peak, which is observed in the hydrated phase at approximately 2θ = 3.2°, as shown in Figure S1. However, a small amount of water is still present until the sample reaches 172 °C, as indicated by the peak at 2θ = 3.2° (Figure S1). This finding is probably due to the different experimental conditions used in TG-DTA and SPXRD techniques. The TG-DTA measurement was performed under air flow, whereas high-temperature in situ powder SPXRD experiments were carried out in a sealed tube. This sealed environment should hold a small amount of water until 172 °C. During heating, water molecules are lost and sodium atoms move, causing the BiO6 layers to slide together to form the ilmenite structure, as shown in Figure 6. An intermediate phase (indicated by peak splitting) exists in the range of 175−232 °C, as shown in Figure S2. Above 232 °C, the ilmenite structure forms and persists until 390 °C. Due to the movement of sodium atoms and sliding of the BiO6 layers, D

DOI: 10.1021/acs.inorgchem.8b00799 Inorg. Chem. XXXX, XXX, XXX−XXX

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CONCLUSION The crystal structure of NaBiO3·nH2O was refined for the first time using synchrotron powder X-ray diffraction data. The structure consists of a layered configuration with hexagonal tunnels. Thermal studies confirmed an intermediate phase between the hydrated and the dehydrated phases during the dehydration process. The hydrated and dehydrated compounds displayed similar photocatalytic activities due to similarly hybridized Bi 6s and O 2p orbitals at the bottom of their conduction bands. Water molecules in the hydrated compound did not seem to affect the photocatalytic activity.

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REFERENCES

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ASSOCIATED CONTENT

S Supporting Information *

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.inorgchem.8b00799. Crystal and structural parameter data, bond valence sums for NaBiO3·nH2O, selected interatomic distance data of NaBiO3·nH2O, SPXRD patterns of NaBiO3· nH2O at various temperatures, and UV−vis absorption spectra for NaBiO3·nH2O and NaBiO3 (PDF) Accession Codes

CCDC 1833648 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, or by emailing [email protected], or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033.

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Article

AUTHOR INFORMATION

Corresponding Author

*N.K.: e-mail, [email protected]; tel, +81-55-2208615; fax, +81-55-220-8270. ORCID

Md Saiduzzaman: 0000-0001-8003-9914 Sayaka Yanagida: 0000-0002-4719-5023 Takahiro Takei: 0000-0002-5624-2899 Nobuhiro Kumada: 0000-0002-0402-5809 Present Address ⊥

N.K.: Center for Crystal Science and Technology, University of Yamanashi, 7-32 Miyamae-cho, Kofu 400-8511, Japan.

Author Contributions

N.K. conducted this work in collaboration with C.M. and Y.K. S.K., C.M., and Y.K. performed the SPXRD experiments. M.S. performed the structural determination and refinements with the help from N.K. Photocatalysis, TG-DTA, UV−vis, and DOS were performed by M.S., S.Y.,T.T., and N.K. K.O. performed the SHG experiments. All the authors discussed the results. M.S. wrote the manuscript, with comments from the coauthors. Notes

The authors declare no competing financial interest.

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ACKNOWLEDGMENTS The experiments at SPring-8 were performed with the approval of the Japan Synchrotron Radiation Research Institute (Proposal 2017B1343). E

DOI: 10.1021/acs.inorgchem.8b00799 Inorg. Chem. XXXX, XXX, XXX−XXX

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Inorganic Chemistry (21) Lu, C. S.; Chen, C. C.; Huang, L. K.; Tsai, P. A.; Lai, H. F. Photocatalytic Degradation of Acridine Orange over NaBiO3 Driven by Visible Light Irradiation. Catalysts 2013, 3, 501−516. (22) Ding, Y.; Zhou, P.; Tang, H. Visible-light photocatalytic degradation of bisphenol A on NaBiO3 nanosheets in a wide pH range: A synergistic effect between photocatalytic oxidation and chemical oxidation. Chem. Eng. J. 2016, 291, 149−160. (23) Yu, K.; Yang, S.; He, H.; Sun, C.; Gu, C.; Ju, Y. Visible LightDriven Photocatalytic Degradation of Rhodamine B over NaBiO3: Pathways and Mechanism. J. Phys. Chem. A 2009, 113, 10024−10032. (24) Chen, S.; Cao, Z.; Fu, X. Preparation, characterization and photocatalytic activity evaluation of NaBiO3.2H2O and NaBiO3.xH2O nanosheets. Mater. Chem. Phys. 2013, 142, 748−755. (25) Peng, F.; Chen, C.; Yu, H.; Wang, H.; Yang, J. Preparation of NaxBayBiO3.nH2O and their photooxidation characteristic under visible-light irradiation. Mater. Chem. Phys. 2009, 116, 294−299. (26) Altomare, A.; Caliandro, R.; Camalli, M.; Cuocci, C.; Giacovazzo, C.; Moliterni, A. G. G.; Rizzi, R. Automatic structure determination from powder data with EXPO2004. J. Appl. Crystallogr. 2004, 37, 1025−1028. (27) Izumi, F.; Momma, K. Three-Dimensional Visualization in Powder Diffraction. Solid State Phenom. 2007, 130, 15−20. (28) Momma, K.; Izumi, F. VESTA: a three-dimensional visualization system for electronic and structural analysis. J. Appl. Crystallogr. 2008, 41, 653−658. (29) Kresse, G.; Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15−50. (30) Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169−11186. (31) Harrison, W.T. A.; Reis, K. P.; Jacobson, A. J.; Schneemeyer, L. F.; Waszczak, J. V. Syntheses, Structures, and Magnetism of Barium/ Rare-Earth/Bismuth Double Perovskites. Crystal Structures of Ba2MBiO6 (M = Ce, Pr, Nd, Tb, Yb) by Powder Neutron Diffraction. Chem. Mater. 1995, 7, 2161−2167. (32) Pan, J.; Sun, Y.; Wan, P.; Wang, Z.; Liu, X. Preparation of NaBiO3 and the electrochemical characteristic of manganese dioxide doped with NaBiO3. Electrochim. Acta 2006, 51, 3118−3124. (33) Errandonea, D.; Muñoz, A.; Hernández, P. R.; Proctor, J. E.; Sapiña, F.; Bettinelli, M. Theoretical and Experimental Study of the Crystal Structures, Lattice Vibrations, and Band Structures of Monazite-Type PbCrO4, PbSeO4, SrCrO4, and SrSeO4. Inorg. Chem. 2015, 54, 7524−7535. (34) Naa, O.; Kumada, N.; Miura, A.; Takei, T.; Azuma, M.; Kusano, Y.; Oka, K. High-Pressure Polymorph of NaBiO3. Inorg. Chem. 2016, 55, 5747−5749.

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DOI: 10.1021/acs.inorgchem.8b00799 Inorg. Chem. XXXX, XXX, XXX−XXX