• Journal of Inorganic Materials
  • Vol. 36, Issue 11, 1125 (2021)
Linyan ZHAO1, Yangsi LIU1、2、3, Xiaoli XI1、2、4、*, Liwen MA1、2, and Zuoren NIE1、2、4
Author Affiliations
  • 11. Key Laboratory of Advanced Functional Materials, Ministry of Education, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, China
  • 22. National Engineering Laboratory for Industrial Big-data Application Technology, Beijing University of Technology, Beijing 100124, China
  • 33. Beijing GUYUE New Materials Research Institute Beijing 100124, China
  • 44. Collaborative Innovation Center of Capital Resource-Recycling Material Technology, Beijing University of Technology, Beijing 100124, China
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    DOI: 10.15541/jim20200683 Cite this Article
    Linyan ZHAO, Yangsi LIU, Xiaoli XI, Liwen MA, Zuoren NIE. First-principles Study on Nanoscale Tungsten Oxide: a Review[J]. Journal of Inorganic Materials, 2021, 36(11): 1125 Copy Citation Text show less
    (A) Optimized adsorption structures of HCHO with red, white and black balls representing O, H and C, respectively, on W5 (HCHO-W5 configuration) (a) and O7 (HCOH-O7 configuration) (b) sites of WO-terminated h-WO3 (001) surface; (B) Calculated electron density difference of the clean (001) surface (a), HCHO-absorbed on (001) surface for HCHO-W5 (b) and HCOH-O7 (c) configurations[59]
    1. (A) Optimized adsorption structures of HCHO with red, white and black balls representing O, H and C, respectively, on W5 (HCHO-W5 configuration) (a) and O7 (HCOH-O7 configuration) (b) sites of WO-terminated h-WO3 (001) surface; (B) Calculated electron density difference of the clean (001) surface (a), HCHO-absorbed on (001) surface for HCHO-W5 (b) and HCOH-O7 (c) configurations[59]
    (A) Monoclinic structure (a) of W18O49 nanowires supercell model and its top views of NW1(b) and NW2(c), where NW1 and NW2 include largely cations W5+ and cations W6+, respectively; (B) Optimized models for NW1 (a) and NW2 (b), of W18O49 (010) nanowires[24, 61-62].
    2. (A) Monoclinic structure (a) of W18O49 nanowires supercell model and its top views of NW1(b) and NW2(c), where NW1 and NW2 include largely cations W5+ and cations W6+, respectively; (B) Optimized models for NW1 (a) and NW2 (b), of W18O49 (010) nanowires[24, 61-62].
    (a) Density of states and projected density of states of bulk WO3 without oxygen vacancy, and (b) structure of WO3(002) with one oxygen vacancy[28]
    3. (a) Density of states and projected density of states of bulk WO3 without oxygen vacancy, and (b) structure of WO3(002) with one oxygen vacancy[28]
    (a) Geometrical optimized equilibrium configuration of WO3-x/TiO2-x with red, blue and white balls representing O, W and Ti, respectively, and (b) schematic diagram of the self-doping Ti3+, localized surface plasmon resonance (LSPR), and charge transfer in WO3-x/TiO2-x[72]
    4. (a) Geometrical optimized equilibrium configuration of WO3-x/TiO2-x with red, blue and white balls representing O, W and Ti, respectively, and (b) schematic diagram of the self-doping Ti3+, localized surface plasmon resonance (LSPR), and charge transfer in WO3-x/TiO2-x[72]
    Top view of the supercell of Ti-doped h-WO3[29]
    5. Top view of the supercell of Ti-doped h-WO3[29]
    Monolithically band-engineered WSe2-MoS2 p-n heterojunction[82]
    6. Monolithically band-engineered WSe2-MoS2 p-n heterojunction[82]
    Crystal structures of Wadsley-Roth phases[85]
    7. Crystal structures of Wadsley-Roth phases[85]
    Optimized sadsorption model of different gas molecules on W18O49 with blue, purple, red, gray and white balls represent W, Co, O, C and H, respectively[86]
    8. Optimized sadsorption model of different gas molecules on W18O49 with blue, purple, red, gray and white balls represent W, Co, O, C and H, respectively[86]
    Various intercalating sites corresponding to different distances to the h-WO3(100) surface with blue, red and purple balls representing W, O and cations, respectively[90]
    9. Various intercalating sites corresponding to different distances to the h-WO3(100) surface with blue, red and purple balls representing W, O and cations, respectively[90]
    Lowest-energy structures of (WO3)n clusters (n=2-12) and several metastable isomers (labeled as 5b, 6b, 10b) with blue and red balls representing W and O, respectively[95]
    10. Lowest-energy structures of (WO3)n clusters (n=2-12) and several metastable isomers (labeled as 5b, 6b, 10b) with blue and red balls representing W and O, respectively[95]
    Type of tungsten oxideConfiguration3D Model
    Cubic WO3$\text{pm\bar{3}m}\left( 221 \right)$
    Hexagonal WO3$\text{p}6/\text{mmm}\left( 191 \right)$
    Tetragonal WO3$\text{p}4/\text{ncc}\left( 130 \right)$
    Orthorhombic WO3$\text{pbcn}\left( 60 \right)$
    Monoclinic WO3\[\text{p}{{2}_{1}}\text{/c}\left( 14 \right)\]
    Triclinic WO3$\text{p}1\left( 1 \right)$
    Orthorhombic WO2$\text{pnma}\left( 62 \right)$
    Monoclinic WO3-x$\text{p}2/\text{m}\left( 10 \right)$
    Table 1. Tungsten oxides with different crystal structures, space groups and 3D models (O and W atoms are represented by red and blue balls, respectively)
    Linyan ZHAO, Yangsi LIU, Xiaoli XI, Liwen MA, Zuoren NIE. First-principles Study on Nanoscale Tungsten Oxide: a Review[J]. Journal of Inorganic Materials, 2021, 36(11): 1125
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