Citation: Tian Feng Hui, Liu Zhenze, Tian Jin, Zhang Yunfan. Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO₃ (001) surface[J]. Chinese Chemical Letters, ;2020, 31(8): 2095-2098. doi: 10.1016/j.cclet.2020.01.015 shu

Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO₃ (001) surface

Institute of Computational Science and Engineering, State Key Laboratory of Bio-Fibers and Eco-Textiles & College of Chemistry and Chemical Engineering & College of Environmental Science and Engineering, Qingdao University, Qingdao 266071, China

tfh@qdu.edu.cn

Received Date: 25 November 2019
Revised Date: 30 December 2019
Accepted Date: 7 January 2020
Available Online: 9 January 2020

Figures(3)

It is known that exposed surface determines materialos performance. WO₃ is widely used in gas sensing and its working surface is proposed to control its sensitivity. However, the working surface, or most exposed surface with detailed surface structure remain unclear. In this paper, DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO₃ (001) surface, judging from competitive adsorption of CO and O₂, working surface determination for CO sensing and comparison of oxygen vacancy formation energies on different h-WO₃ (001) surfaces. It is found that DFT can be a useful alternate for exposed surface determination. Our results provide new perspectives and performance explanations for material research.
- Hexagonal WO₃ (001),
- Oxygen vacancy O-terminated surface,
- Competitive adsorption,
- Working surface,
- Exposed surface determination theoretically
1. [1]
  Y.K. Peng, S.C. Edman Tsang, Nano Today 18(2018) 15-34. doi: 10.1016/j.nantod.2017.12.011
2. [2]
  (a) C.W. Kim, S.J. Yeo, H.M. Cheng, Y.S. Kang, Energy Environ. Sci. 8 (2015) 3646-3653;
  (b) G. Liu, L.C. Yin, J. Pan, et al., Adv. Mater. 27 (2015) 3507-3512;
  (c) C.S. Tan, P.L. Hsieh, L.J. Chen, M.H. Huang, Angew. Chem. Int. Ed. 56 (2017) 15339-15343;
  (d) J. Meng, Q. Lin, T. Chen, et al., Nanoscale 10 (2018) 2908-2915;
  (e) R. Wang, J. Xue, K.L. Wang, et al., Science 366 (2019) 1509-1513.
3. [3]
  (a) X. Gao, T. Zhang, Sens. Actuator. B-Chem. 277 (2018) 604-633;
  (b) Z. Lin, M. Xu, P. Fu, Q. Deng, Sens. Actuator. B-Chem. 254 (2018) 755-762;
  (c) Q. Jia, H. Ji, D. Wang, et al., J. Mater. Chem. A 2 (2014) 13602-13611;
  (d) R. Wu, F.H. Tian, Z. Liu, et al., Appl. Surf. Sci. 481 (2019) 1154-1159;
  (e) D. Zhang, Y. Fan, G. Li, et al., Sens. Actuator. B-Chem. 293 (2019) 23-30;
  (f) A. Staerz, C. Berthold, T. Russ, et al., Sens. Actuator. B-Chem. 237 (2016) 54-58.
4. [4]
  P. Zhou, H. Zhang, H. Ji, et al., Chem. Commun. 53(2017) 787-790. doi: 10.1039/C6CC08785J
5. [5]
  S. Lee, C. Fan, T. Wu, S.L. Anderson, J. Am. Chem. Soc. 126(2004) 5682-5683. doi: 10.1021/ja049436v
6. [6]
  (a) Y. Li, Y. Li, A. Pei, et al., Science 358 (2017) 506-510;
  (b) W. Yuan, H. Wu, H. Li, et al., Chem. Mater. 29 (2017) 3189-3194;
  (c) Y. Jiang, Z. Chen, Y. Han, et al., Nature 559 (2018) 343-349;
  (d) R. Courtland, Nature 563 (2018) 462-464.
7. [7]
  L. Zhao, F.H. Tian, X. Wang, et al., Comp. Mater. Sci. 79(2013) 691-697. doi: 10.1016/j.commatsci.2013.07.046
8. [8]
  F.H. Tian, L. Zhao, X. Xue, et al., Appl. Surf. Sci. 311(2014) 362-368. doi: 10.1016/j.apsusc.2014.05.069
9. [9]
  F.H. Tian, C. Gong, Y. Peng, X. Xue, Sens. Actuator. B-Chem. 244(2017) 655-663. doi: 10.1016/j.snb.2016.12.035
10. [10]
  F.H. Tian, C. Gong, R. Wu, Z. Liu, Mater. Today Chem. 9(2018) 28-33. doi: 10.1016/j.mtchem.2018.04.004
11. [11]
  M. Iwamoto, Y. Yoda, N. Yamazoe, T. Seiyama, J. Phys. Chem. 82(1978) 2564-2570. doi: 10.1021/j100513a006
12. [12]
  (a) H. Yu, Z. Song, Q. Liu, et al., Sens. Actuator. B-Chem. 248 (2017) 1029-1036;
  (b) Z. Hua, M. Yuasa, T. Kida, N. Yamazoe, K. Shimanoe, Thin Solid Films 548 (2013) 677.
13. [13]
  B. Delley, J. Chem. Phys. 113(2000) 7756-7764. doi: 10.1063/1.1316015
14. [14]
  X. Wang, F.H. Tian, W. Zhao, A. Fu, L. Zhao, Comp. Mater. Sci. 68(2013) 218-221. doi: 10.1016/j.commatsci.2012.10.022
15. [15]
  J.S. Anderson, R.J.D. Tilley, Crystallographic shear and non-stoicheiometry, in: M.W. Roberts, J.M. Thomas (Eds.), Surface and Defect Properties of Solid, The Chemical Society, London, 1974, pp. 1-56.
16. [16]
  M. Hu, W.D. Wang, J. Zeng, Y.X. Qin, Chin. Phys. B 20(2011) 102101. doi: 10.1088/1674-1056/20/10/102101
17. [17]
  M. Hu, W.D. Wang, P. Zeng, J. Zeng, Y.X. Qin, Chin. Phys. B 21(2012) 023101. doi: 10.1088/1674-1056/21/2/023101
18. [18]
  V. Oison, L. Saadi, C. Lambert-Mauriat, R. Hayn, Sens. Actuator. B-Chem. 160(2011) 505-510. doi: 10.1016/j.snb.2011.08.018
19. [19]
  H. Jin, H. Zhou, Y. Zhang, Sensors 17(2017) 1898. doi: 10.3390/s17081898
20. [20]
  M. Zhao, X. Wang, L. Ning, et al., Sens. Actuator. B-Chem.156(2011) 588-592. doi: 10.1016/j.snb.2011.01.070
1. [1]
  Min Song , Qian Zhang , Tao Shen , Guanyu Luo , Deli Wang . Surface reconstruction enabled o-PdTe@Pd core-shell electrocatalyst for efficient oxygen reduction reaction. Chinese Chemical Letters, 2024, 35(8): 109083-. doi: 10.1016/j.cclet.2023.109083
2. [2]
  Ling Tang , Yan Wan , Yangming Lin . Lowering the kinetic barrier via enhancing electrophilicity of surface oxygen to boost acidic oxygen evolution reaction. Chinese Journal of Structural Chemistry, 2024, 43(11): 100345-100345. doi: 10.1016/j.cjsc.2024.100345
3. [3]
  Zhiwei Zhong , Yanbin Huang , Wantai Yang . A simple photochemical method for surface fluorination using perfluoroketones. Chinese Chemical Letters, 2024, 35(5): 109339-. doi: 10.1016/j.cclet.2023.109339
4. [4]
  Yukai Tong , Zhijun Wu , Bo Zhou , Min Hu , Anpei Ye . Surface tension of single suspended aerosol microdroplets. Chinese Chemical Letters, 2024, 35(4): 109062-. doi: 10.1016/j.cclet.2023.109062
5. [5]
  Yu He , Hao Jiang , Shaoxuan Yuan , Jiayi Lu , Qiang Sun . On-surface photo-induced dechlorination. Chinese Chemical Letters, 2024, 35(9): 109807-. doi: 10.1016/j.cclet.2024.109807
6. [6]
  Xin Li , Zhen Xu , Donglei Bu , Jinming Cai , Huamei Chen , Qi Chen , Ting Chen , Fang Cheng , Lifeng Chi , Wenjie Dong , Zhenchao Dong , Shixuan Du , Qitang Fan , Xing Fan , Qiang Fu , Song Gao , Jing Guo , Weijun Guo , Yang He , Shimin Hou , Ying Jiang , Huihui Kong , Baojun Li , Dengyuan Li , Jie Li , Qing Li , Ruoning Li , Shuying Li , Yuxuan Lin , Mengxi Liu , Peinian Liu , Yanyan Liu , Jingtao Lü , Chuanxu Ma , Haoyang Pan , JinLiang Pan , Minghu Pan , Xiaohui Qiu , Ziyong Shen , Shijing Tan , Bing Wang , Dong Wang , Li Wang , Lili Wang , Tao Wang , Xiang Wang , Xingyue Wang , Xueyan Wang , Yansong Wang , Yu Wang , Kai Wu , Wei Xu , Na Xue , Linghao Yan , Fan Yang , Zhiyong Yang , Chi Zhang , Xue Zhang , Yang Zhang , Yao Zhang , Xiong Zhou , Junfa Zhu , Yajie Zhang , Feixue Gao , Yongfeng Wang . Recent progress on surface chemistry Ⅰ: Assembly and reaction. Chinese Chemical Letters, 2024, 35(12): 110055-. doi: 10.1016/j.cclet.2024.110055
7. [7]
  Xin Li , Zhen Xu , Donglei Bu , Jinming Cai , Huamei Chen , Qi Chen , Ting Chen , Fang Cheng , Lifeng Chi , Wenjie Dong , Zhenchao Dong , Shixuan Du , Qitang Fan , Xing Fan , Qiang Fu , Song Gao , Jing Guo , Weijun Guo , Yang He , Shimin Hou , Ying Jiang , Huihui Kong , Baojun Li , Dengyuan Li , Jie Li , Qing Li , Ruoning Li , Shuying Li , Yuxuan Lin , Mengxi Liu , Peinian Liu , Yanyan Liu , Jingtao Lü , Chuanxu Ma , Haoyang Pan , JinLiang Pan , Minghu Pan , Xiaohui Qiu , Ziyong Shen , Qiang Sun , Shijing Tan , Bing Wang , Dong Wang , Li Wang , Lili Wang , Tao Wang , Xiang Wang , Xingyue Wang , Xueyan Wang , Yansong Wang , Yu Wang , Kai Wu , Wei Xu , Na Xue , Linghao Yan , Fan Yang , Zhiyong Yang , Chi Zhang , Xue Zhang , Yang Zhang , Yao Zhang , Xiong Zhou , Junfa Zhu , Yajie Zhang , Feixue Gao , Li Wang . Recent progress on surface chemistry Ⅱ: Property and characterization. Chinese Chemical Letters, 2025, 36(1): 110100-. doi: 10.1016/j.cclet.2024.110100
8. [8]
  Wenhao Yan , Shuaiya Xue , Xuerui Zhao , Wei Zhang , Jian Li . Hexagonal boron nitride based slippery liquid infused porous surface with anti-corrosion, anti-contaminant and anti-icing properties for protecting magnesium alloy. Chinese Chemical Letters, 2024, 35(4): 109224-. doi: 10.1016/j.cclet.2023.109224
9. [9]
  Wenli Xu , Yingzhao Zhang , Rui Wang , Chenyang Liu , Jialin Liu , Xiangyu Huo , Xinying Liu , He Zhang , Jianxu Ding . In-situ passivating surface defects of ultra-thin MAPbBr3 perovskite single crystal films for high performance photodetectors. Chinese Journal of Structural Chemistry, 2025, 44(1): 100454-100454. doi: 10.1016/j.cjsc.2024.100454
10. [10]
  Xianxu Chu , Lu Wang , Junru Li , Hui Xu . Surface chemical microenvironment engineering of catalysts by organic molecules for boosting electrocatalytic reaction. Chinese Chemical Letters, 2024, 35(8): 109105-. doi: 10.1016/j.cclet.2023.109105
11. [11]
  Ce Liang , Qiuhui Sun , Adel Al-Salihy , Mengxin Chen , Ping Xu . Recent advances in crystal phase induced surface-enhanced Raman scattering. Chinese Chemical Letters, 2024, 35(9): 109306-. doi: 10.1016/j.cclet.2023.109306
12. [12]
  Wenhao Chen , Jian Du , Hanbin Zhang , Hancheng Wang , Kaicheng Xu , Zhujun Gao , Jiaming Tong , Jin Wang , Junjun Xue , Ting Zhi , Longlu Wang . Surface treatment of GaN nanowires for enhanced photoelectrochemical water-splitting. Chinese Chemical Letters, 2024, 35(9): 109168-. doi: 10.1016/j.cclet.2023.109168
13. [13]
  Guoliang Liu , Zhiqiang Liu , Anmin Zheng . Modulation of zeolite surface realizes dynamic copper species redispersion. Chinese Journal of Structural Chemistry, 2024, 43(6): 100308-100308. doi: 10.1016/j.cjsc.2024.100308
14. [14]
  Ping Wang , Tianbao Zhang , Zhenxing Li . Reconstruction mechanism of Cu surface in CO2 reduction process. Chinese Journal of Structural Chemistry, 2024, 43(8): 100328-100328. doi: 10.1016/j.cjsc.2024.100328
15. [15]
  Chenghao Ge , Peng Wang , Pei Yuan , Tai Wu , Rongjun Zhao , Rong Huang , Lin Xie , Yong Hua . Tuning hot carrier transfer dynamics by perovskite surface modification. Chinese Chemical Letters, 2024, 35(10): 109352-. doi: 10.1016/j.cclet.2023.109352
16. [16]
  Dongpu Wu , Zheng Yang , Yuchen Xia , Lulu Wu , Yingxia Zhou , Caoyuan Niu , Puhui Xie , Xin Zheng , Zhanqi Cao . Surface controllable wettability using amphiphilic rotaxane molecular shuttles. Chinese Chemical Letters, 2025, 36(2): 110353-. doi: 10.1016/j.cclet.2024.110353
17. [17]
  Zhenyu Hu , Zhenchun Yang , Shiqi Zeng , Kun Wang , Lina Li , Chun Hu , Yubao Zhao . Cationic surface polarization centers on ionic carbon nitride for efficient solar-driven H₂O₂ production and pollutant abatement. Chinese Chemical Letters, 2024, 35(10): 109526-. doi: 10.1016/j.cclet.2024.109526
18. [18]
  Zhenchun Yang , Bixiao Guo , Zhenyu Hu , Kun Wang , Jiahao Cui , Lina Li , Chun Hu , Yubao Zhao . Molecular engineering towards dual surface local polarization sites on poly(heptazine imide) framework for boosting H₂O₂ photo-production. Chinese Chemical Letters, 2024, 35(8): 109251-. doi: 10.1016/j.cclet.2023.109251
19. [19]
  Chengde Wang , Liping Huang , Shanshan Wang , Lihao Wu , Yi Wang , Jun Dong . A distinction of gliomas at cellular and tissue level by surface-enhanced Raman scattering spectroscopy. Chinese Chemical Letters, 2024, 35(5): 109383-. doi: 10.1016/j.cclet.2023.109383
20. [20]
  Yujuan Zhao , Zaiwang Zhao . Monolayer mesoporous nanosheets with surface asymmetry via a dual-emulsion-directed monomicelle assembly. Chinese Journal of Structural Chemistry, 2024, 43(2): 100238-100238. doi: 10.1016/j.cjsc.2024.100238

Get Citation

PDF

XML

Metrics

PDF Downloads(2)
Abstract views(659)
HTML views(42)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface

Metrics

通讯作者: 陈斌, bchen63@163.com

Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO₃ (001) surface