Acta Metallurgica Sinica (English Letters) ›› 2015, Vol. 28 ›› Issue (6): 772-780.DOI: 10.1007/s40195-015-0260-6
• Orginal Article • Previous Articles Next Articles
Bo-Lin Tang1,2, Guo-Hua Jiang1,2,3(), Wen-Xing Chen1,2,3, Jun-Min Wan1,2
Received:
2014-12-02
Revised:
2014-12-28
Online:
2015-03-22
Published:
2015-07-23
Bo-Lin Tang, Guo-Hua Jiang, Wen-Xing Chen, Jun-Min Wan. First-Principles Study on Hexagonal WO3 for HCHO Gas Sensing Application[J]. Acta Metallurgica Sinica (English Letters), 2015, 28(6): 772-780.
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Method | a (10-1 nm) | c (10-1 nm) | c/a | u | References |
---|---|---|---|---|---|
DFT-GGA-PBE | 7.4169 | 3.8104 | 0.5137 | 0.5000 | This work |
DFT-GGA-PBE | 7.410 | 3.808 | 0.514 | 0.500 | [ |
DFT-GGA | 7.410 | 3.814 | 0.515 | [ | |
Experimental | 7.298 | 3.899 | 0.534 | 0.500 | [ |
Table 1 Calculated and experimental values of the lattice parameters of h-WO3
Method | a (10-1 nm) | c (10-1 nm) | c/a | u | References |
---|---|---|---|---|---|
DFT-GGA-PBE | 7.4169 | 3.8104 | 0.5137 | 0.5000 | This work |
DFT-GGA-PBE | 7.410 | 3.808 | 0.514 | 0.500 | [ |
DFT-GGA | 7.410 | 3.814 | 0.515 | [ | |
Experimental | 7.298 | 3.899 | 0.534 | 0.500 | [ |
Fig. 2 Crystal structure of h-WO3 a, clean WO-terminated h-WO3 (001) surface after optimizing b, and optimized adsorption structures of HCHO on W5 (HCHO-W5 configuration) c, O7 (HCOH-O7 configuration) d site of WO-terminated h-WO3 (001) surface, respectively
Configuration | Bond angle (°) | Bond length/atomic distance (Å) | |||||
---|---|---|---|---|---|---|---|
O-C-H1 | O-C-H2 | H1-C-H2 | C=O | C-H1 | C-H2 | ||
HCHO | 121.889 | 121.889 | 116.223 | 1.219 | 1.116 | 1.116 | |
HCHO-W5 | 121.369 | 121.365 | 117.266 | 1.221 | 1.110 | 1.111 | O-W5 (2.474) |
HCOH-O7 | 121.175 | 119.879 | 118.942 | 1.234 | 1.103 | 1.113 | H1-O7 (2.356) |
HCOH-O16 | 110.039 | 126.835 | 116.347 | 1.207 | 2.024 | 1.098 | H1-O16 (0.986) |
Table 2 The bond angle and bond length or atomic distance for optimized free HCHO molecule and three HCHO-adsorbed configurations
Configuration | Bond angle (°) | Bond length/atomic distance (Å) | |||||
---|---|---|---|---|---|---|---|
O-C-H1 | O-C-H2 | H1-C-H2 | C=O | C-H1 | C-H2 | ||
HCHO | 121.889 | 121.889 | 116.223 | 1.219 | 1.116 | 1.116 | |
HCHO-W5 | 121.369 | 121.365 | 117.266 | 1.221 | 1.110 | 1.111 | O-W5 (2.474) |
HCOH-O7 | 121.175 | 119.879 | 118.942 | 1.234 | 1.103 | 1.113 | H1-O7 (2.356) |
HCOH-O16 | 110.039 | 126.835 | 116.347 | 1.207 | 2.024 | 1.098 | H1-O16 (0.986) |
Fig. 3 Total density of the states of HCHO-W5 a and HCOH-O7 b configurations; PDOSs of C and O atoms of HCHO molecule for HCHO-W5 c, HCOH-O7 d configurations
Atom | Before adsorption | After adsorption | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
s | p | d | Total | Charge (e) | s | p | d | Total | Charge (e) | |
O | 1.84 | 4.64 | 6.48 | -0.48 | 1.78 | 4.65 | 6.43 | -0.43 | ||
C | 1.26 | 2.80 | 4.06 | -0.06 | 1.28 | 2.80 | 4.08 | -0.08 | ||
H1 | 0.73 | 0.73 | 0.27 | 0.67 | 0.67 | 0.33 | ||||
H2 | 0.73 | 0.73 | 0.27 | 0.67 | 0.67 | 0.33 | ||||
W5 | 2.32 | 6.26 | 3.64 | 12.22 | 1.78 | 2.34 | 6.31 | 3.66 | 12.31 | 1.69 |
Table 3 The Mulliken population analysis for HCHO-W5 configuration before and after HCHO adsorption
Atom | Before adsorption | After adsorption | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
s | p | d | Total | Charge (e) | s | p | d | Total | Charge (e) | |
O | 1.84 | 4.64 | 6.48 | -0.48 | 1.78 | 4.65 | 6.43 | -0.43 | ||
C | 1.26 | 2.80 | 4.06 | -0.06 | 1.28 | 2.80 | 4.08 | -0.08 | ||
H1 | 0.73 | 0.73 | 0.27 | 0.67 | 0.67 | 0.33 | ||||
H2 | 0.73 | 0.73 | 0.27 | 0.67 | 0.67 | 0.33 | ||||
W5 | 2.32 | 6.26 | 3.64 | 12.22 | 1.78 | 2.34 | 6.31 | 3.66 | 12.31 | 1.69 |
Atom | Before adsorption | After adsorption | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
s | p | d | Total | Charge (e) | s | p | d | Total | Charge (e) | |
O | 1.84 | 4.64 | 6.48 | -0.48 | 1.82 | 4.59 | 6.41 | -0.41 | ||
C | 1.26 | 2.80 | 4.06 | -0.06 | 1.28 | 2.79 | 4.07 | -0.07 | ||
H1 | 0.73 | 0.73 | 0.27 | 0.75 | 0.75 | 0.25 | ||||
H2 | 0.73 | 0.73 | 0.27 | 0.65 | 0.65 | 0.35 | ||||
O7 | 1.86 | 4.83 | 6.69 | -0.69 | 1.85 | 4.84 | 6.69 | -0.69 |
Table 4 The Mulliken population analysis for HCOH-O7 configuration before and after HCHO adsorption
Atom | Before adsorption | After adsorption | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
s | p | d | Total | Charge (e) | s | p | d | Total | Charge (e) | |
O | 1.84 | 4.64 | 6.48 | -0.48 | 1.82 | 4.59 | 6.41 | -0.41 | ||
C | 1.26 | 2.80 | 4.06 | -0.06 | 1.28 | 2.79 | 4.07 | -0.07 | ||
H1 | 0.73 | 0.73 | 0.27 | 0.75 | 0.75 | 0.25 | ||||
H2 | 0.73 | 0.73 | 0.27 | 0.65 | 0.65 | 0.35 | ||||
O7 | 1.86 | 4.83 | 6.69 | -0.69 | 1.85 | 4.84 | 6.69 | -0.69 |
Fig. 5 Clean O-terminated h-WO3 (001) surface a; optimized adsorption structures of HCHO on O16 (HCOH-O16 configuration) b; magnified image as marked with black ellipse in b image c; optimized structure for HCOOH molecule d
Fig. 6 Total density of states of HCOH-O16 configurations a; PDOSs of C and O16 atoms after adsorption b; PDOSs of O16 and W5 atoms before and after adsorption c; PDOSs of C and H1 atoms before and after adsorption d
Atom | Before adsorption | After adsorption | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
s | p | d | Total | Charge (e) | s | p | d | Total | Charge (e) | |
O | 1.84 | 4.64 | 6.48 | -0.48 | 1.85 | 4.74 | 6.59 | -0.59 | ||
C | 1.26 | 2.80 | 4.06 | -0.06 | 1.08 | 2.55 | 3.63 | 0.38 | ||
H1 | 0.73 | 0.73 | 0.27 | 0.5 | 0.5 | 0.5 | ||||
H2 | 0.73 | 0.73 | 0.27 | 0.64 | 0.64 | 0.36 | ||||
O16 | 1.86 | 4.83 | 6.69 | -0.69 | 1.83 | 4.83 | 6.66 | -0.66 |
Table 5 The Mulliken population analysis for HCOH-O16 configuration before and after HCHO adsorption
Atom | Before adsorption | After adsorption | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
s | p | d | Total | Charge (e) | s | p | d | Total | Charge (e) | |
O | 1.84 | 4.64 | 6.48 | -0.48 | 1.85 | 4.74 | 6.59 | -0.59 | ||
C | 1.26 | 2.80 | 4.06 | -0.06 | 1.08 | 2.55 | 3.63 | 0.38 | ||
H1 | 0.73 | 0.73 | 0.27 | 0.5 | 0.5 | 0.5 | ||||
H2 | 0.73 | 0.73 | 0.27 | 0.64 | 0.64 | 0.36 | ||||
O16 | 1.86 | 4.83 | 6.69 | -0.69 | 1.83 | 4.83 | 6.66 | -0.66 |
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