Author Affiliations
11. Key Laboratory of Advanced Functional Materials, Ministry of Education, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, China22. National Engineering Laboratory for Industrial Big-data Application Technology, Beijing University of Technology, Beijing 100124, China33. Beijing GUYUE New Materials Research Institute Beijing 100124, China44. Collaborative Innovation Center of Capital Resource-Recycling Material Technology, Beijing University of Technology, Beijing 100124, Chinashow less
1. (A) Optimized adsorption structures of HCHO with red, white and black balls representing O, H and C, respectively, on W
5 (HCHO-W
5 configuration) (a) and O
7 (HCOH-O
7 configuration) (b) sites of WO-terminated h-WO
3 (001) surface; (B) Calculated electron density difference of the clean (001) surface (a), HCHO-absorbed on (001) surface for HCHO-W
5 (b) and HCOH-O
7 (c) configurations
[59] 2. (A) Monoclinic structure (a) of W
18O
49 nanowires supercell model and its top views of NW1(b) and NW2(c), where NW1 and NW2 include largely cations W
5+ and cations W
6+, respectively; (B) Optimized models for NW1 (a) and NW2 (b), of W
18O
49 (010) nanowires
[24, 61-62].
3. (a) Density of states and projected density of states of bulk WO
3 without oxygen vacancy, and (b) structure of WO
3(002) with one oxygen vacancy
[28] 4. (a) Geometrical optimized equilibrium configuration of WO
3-x/TiO
2-x with red, blue and white balls representing O, W and Ti, respectively, and (b) schematic diagram of the self-doping Ti
3+, localized surface plasmon resonance (LSPR), and charge transfer in WO
3-x/TiO
2-x[72] 5. Top view of the supercell of Ti-doped h-WO
3[29] 6. Monolithically band-engineered WSe
2-MoS
2 p-n heterojunction
[82] 7. Crystal structures of Wadsley-Roth phases
[85] 8. Optimized sadsorption model of different gas molecules on W
18O
49 with blue, purple, red, gray and white balls represent W, Co, O, C and H, respectively
[86] 9. Various intercalating sites corresponding to different distances to the h-WO
3(100) surface with blue, red and purple balls representing W, O and cations, respectively
[90] 10. Lowest-energy structures of (WO
3)
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 oxide | Configuration | 3D 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)