Microscopic Mechanism of Hydrogen Adsorption on Rutile Titanium Dioxide Surface and Its Optical Properties

Yajie Huo; Lei Luo; Yuanxia Yue; Hongqiang Zhu

doi:10.3788/AOS202242.2202001

Acta Optica Sinica, Volume. 42, Issue 22, 2202001(2022)

Microscopic Mechanism of Hydrogen Adsorption on Rutile Titanium Dioxide Surface and Its Optical Properties

Yajie Huo¹, Lei Luo², Yuanxia Yue², and Hongqiang Zhu^2、*

Author Affiliations

¹Department of Mathematics and Physics, Chongqing College of Mobile Communication, Chongqing 401520, China

²College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China

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Figures & Tables(8)

Fig. 1. Atomic structures of rutile TiO₂(110) surface before and after optimization. (a) Before surface optimization; (b) after surface optimization

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Fig. 2. Atomic structures of rutile TiO₂ (110) surface adsorption H₂. (a) With oxygen vacancy; (b) C doping; (c) Mo doping; (d) C and Mo co-doping

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Fig. 3. Atomic structures of H₂adsorption on rutile TiO₂ (110) surface after optimization. (a) With oxygen vacancy; (b) C doping;(c) Mo doping; (d) C and Mo co-doping

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Fig. 4. Density of states (DOS) of adsorption H₂ on rutile TiO₂ (110) surface. (a) With oxygen vacancy; (b) C doping; (c) Mo doping;(d) C and Mo co-doping

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Fig. 5. Imaginary part of dielectric function on TiO₂(110) surface

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Fig. 6. Absorption spectrum and reflection spectrum of TiO₂ (110) surface. (a) Absorption spectrum; (b) reflection spectrum

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Table 1. Distance and adsorption energy of H₂ adsorbed on_{rutile TiO₂ (110) surface}
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Table 1. Distance and adsorption energy of H₂ adsorbed on_{rutile TiO₂ (110) surface}
Model Initial distance /Å Distance before optimization /Å Adsorption energy /eV
a
b
c
d
2.0 1.36 0.18
2.0 1.82 0.15
2.0
2.0
1.22
1.92
0.19
0.08

Table 2. Mulliken charge distribution of H₂ molecule

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Table 2. Mulliken charge distribution of H₂ molecule

Model	Type	s electron	Total number /electron	Change /electron	Molecular charge /electron	Population number	Bond length /Å
H₂	H	1.00	1.00	0	0	0.88	0.740
H₂	H	1.00	1.00	0	0	0.88	0.740
a	H	1.15	1.15	-0.15	-0.07	0.96	0.755
a	H	0.92	0.92	0.08	-0.07	0.96	0.755
b	H	1.10	1.10	-0.10	-0.05	0.94	0.753
b	H	0.95	0.95	0.05	-0.05	0.94	0.753
c	H	1.17	1.17	-0.17	-0.08	0.97	0.752
c	H	0.91	0.91	0.09	-0.08	0.97	0.752
d	H	1.09	1.09	-0.09	-0.05	0.94	0.750
d	H	0.96	0.96	0.04	-0.05	0.94	0.750

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Yajie Huo, Lei Luo, Yuanxia Yue, Hongqiang Zhu. Microscopic Mechanism of Hydrogen Adsorption on Rutile Titanium Dioxide Surface and Its Optical Properties[J]. Acta Optica Sinica, 2022, 42(22): 2202001

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Paper Information

Category: Atomic and Molecular Physics

Received: Mar. 22, 2022

Accepted: May. 23, 2022

Published Online: Nov. 7, 2022

The Author Email: Zhu Hongqiang (20132013@cqnu.edu.cn)

DOI:10.3788/AOS202242.2202001

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Distance and adsorption energy of H2 adsorbed onrutile TiO2 (110) surface

Table 1. Distance and adsorption energy of H2 adsorbed onrutile TiO2 (110) surface

Table 2. Mulliken charge distribution of H2 molecule

Table 2. Mulliken charge distribution of H2 molecule

Table 1. Distance and adsorption energy of H₂ adsorbed on_{rutile TiO₂ (110) surface}

Table 1. Distance and adsorption energy of H₂ adsorbed on_{rutile TiO₂ (110) surface}

Table 2. Mulliken charge distribution of H₂ molecule

Table 2. Mulliken charge distribution of H₂ molecule