Citation: Bing-Kai ZHANG, Zeng-Zhu LI, Qiong LI, Zhan LIN, Jing LIU, Feng PAN. Insights into the H₂O/V₂O₅ Interface Structure for Optimizing Water-splitting[J]. Chinese Journal of Structural Chemistry, ;2020, 39(2): 189-199. doi: 10.14102/j.cnki.0254–5861.2011–2748 shu

Insights into the H₂O/V₂O₅ Interface Structure for Optimizing Water-splitting

Bing-Kai ZHANG ^{a, b} ,
Zeng-Zhu LI ^a ,
Qiong LI ^a ,
Zhan LIN ^a,, ,
Jing LIU ^c,, ,
Feng PAN ^b,,

a.
School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, China
b.
School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China
c.
State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China

Corresponding author: Zhan LIN, zhanlin@gdut.edu.cn Jing LIU, liujing@mail.hust.edu.cn Feng PAN, panfeng@pkusz.edu.cn
Received Date: 25 January 2020
Accepted Date: 3 February 2020

Fund Project: startup R&D funding from the One-Hundred Young Talents Program of Guangdong University of Technology 22041331901National Key R&D Program of China 2016YFB0700600Soft Science Research Project of Guangdong Province 2017B030301013Shenzhen Science and Technology Research Grant ZDSYS201707281026184

Figures(10)

The interaction of water (H₂O) with metal oxide surfaces is of fundamental importance to various fields of science, ranging from batteries to catalysis. In particular, vanadium pentoxide (V₂O₅) has been widely used as electrode materials for aqueous-battery and catalysts. Herein, theoretical (density functional theory) study gives atomic-scale insights into water monolayers in V₂O₅ and single-molecule adsorption and dissociation at three low-index surfaces and oxygen-vacancy V₂O₅(001) surface. The H₂O/V₂O₅ interface structure was identified. The results show that H₂O is adsorbed on the stoichiometric V₂O₅(001) surface with physisorption mechanism, and the dissociation hardly occurs. Water adsorbs as an intact monomer with a computed binding energy of 0.75 eV. The formation of ordered water overlayers has been observed on V₂O₅(001) surface, suggesting a locally ordered superstructure of molecular water. The molecular H₂O adsorption on oxygen-vacancy V₂O₅(001) surface is stronger than that on the stoichiometric V₂O₅(001) surface, and H₂O can undergo dissociative chemisorption to form a surface hydroxyl group and a H adatom. V₂O₅ can take the oxygen from H₂O, which is consistent with the experimental results.
- V₂O₅,
- interface structure,
- adsosption,
- dissociation,
- density functional calculations
1. [1]
  Verdaguer, A.; Sacha, G. M.; Bluhm, H.; Salmeron, M. Molecular structure of water at interfaces: wetting at the nanometer scale. Chem. Rev. 2006, 106, 1478–1510. doi: 10.1021/cr040376l
2. [2]
  Henderson, M. A. The interaction of water with solid surfaces: fundamental aspects revisited. Surf. Sci. Rep. 2002, 46, 1–308. doi: 10.1016/S0167-5729(01)00020-6
3. [3]
  Fujishima, A.; Honda, K. Electrochemical photolysis of water at a semiconductor electrode. Nature 1972, 238, 37–38. doi: 10.1038/238037a0
4. [4]
  Chen, X.; Wang, L.; Li, H.; Cheng, F.; Chen, J. Porous V₂O₅ nanofibers as cathode materials for rechargeable aqueous zinc-ion batteries. J. Energy Chem. 2019, 38, 20–25. doi: 10.1016/j.jechem.2018.12.023
5. [5]
  Geng, H.; Cheng, M.; Wang, B.; Yang, Y.; Zhang, Y.; Li, C. C. Electronic structure regulation of layered vanadium oxide via interlayer doping strategy toward superior high-rate and low-temperature zinc-ion batteries. Adv. Funct. Mater. 2019, 1907684.
6. [6]
  Zhang, B.; Liu, J.; Dai, G.; Chang, M.; Zheng, C. Insights into the mechanism of heterogeneous mercury oxidation by HCl over V₂O₅/TiO₂ catalyst: periodic density functional theory study. P. Combust. Inst. 2015, 35, 2855–2865. doi: 10.1016/j.proci.2014.06.051
7. [7]
  Busca, G.; Ramis, G.; Lorenzelli, V. FT-IR study of the surface properties of polycrystalline vanadia. J. Mol. Catal. 1989, 50, 231–240. doi: 10.1016/0304-5102(89)85066-7
8. [8]
  Topsøe, N. Y. Characterization of the nature of surface sites on vanadia-titania catalysts by FTIR. J. Catal. 1991, 128, 499–511. doi: 10.1016/0021-9517(91)90307-P
9. [9]
  Costa, A. D.; Mathieu, C.; Barbaux, Y.; Poelman, H.; Dalmai-Vennik, G.; Fiermans, L. Observation of the V₂O₅(001) surface using ambient atomic force microscopy. Surf. Sci. 1997, 370, 339–344. doi: 10.1016/S0039-6028(96)00956-9
10. [10]
  Moshfegh, A. Z.; Ignatiev, A. A temperature programmed desorption study of the H₂O/V₂O₅ system. Surf. Sci. 1992, 275, L650–L654. doi: 10.1016/0039-6028(92)90636-K
11. [11]
  Sadovskaya, E. M.; Goncharov, V. B.; Gulyaeva, Y. K.; Popova, G. Y.; Andrushkevich, T. V. Kinetics of the H₂¹⁸O/H₂¹⁶O isotope exchange over vanadia-titania catalyst. J. Mol. Catal. A: Chem. 2010, 316, 118–125. doi: 10.1016/j.molcata.2009.10.009
12. [12]
  Lee, E. L.; Wachs, I. E. In situ raman spectroscopy of SiO₂-supported transition metal oxide catalysts: an isotopic ¹⁸O−¹⁶O exchange study. J. Phys. Chem. C 2008, 112, 6487–6498. doi: 10.1021/jp076485w
13. [13]
  Ma, J. B.; Zhao, Y. X.; He, S. G.; Ding, X. L. Experimental and theoretical study of the reactions between vanadium oxide cluster cations and water. J. Phys. Chem. A 2012, 116, 2049–2054. doi: 10.1021/jp300279u
14. [14]
  Goclon, J.; Grybos, R.; Witko, M.; Hafner, J. Oxygen vacancy formation on clean and hydroxylated low-index V₂O₅ surfaces: a density functional investigation. Phys. Rev. B 2009, 79, 075439. doi: 10.1103/PhysRevB.79.075439
15. [15]
  Yin, X.; Fahmi, A.; Han, H.; Endou, A.; Ammal, S. S. C.; Kubo, M.; Teraishi, K.; Miyamoto, A. Adsorption of H₂O on the V₂O₅(010) surface studied by periodic density functional calculations. J. Phys. Chem. B 1999, 103, 3218–3224. doi: 10.1021/jp9833395
16. [16]
  Hejduk, P.; Szaleniec, M.; Witko, M. Molecular and dissociative adsorption of water at low-index V₂O₅ surfaces: DFT studies using cluster surface models. J. Mol. Catal. A: Chem. 2010, 325, 98–104. doi: 10.1016/j.molcata.2010.04.004
17. [17]
  Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys. : Condens. Matter. 2002, 14, 2717–2744. doi: 10.1088/0953-8984/14/11/301
18. [18]
  Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865–3868. doi: 10.1103/PhysRevLett.77.3865
19. [19]
  Perdew, J. P.; Burke, K.; Wang, Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B 1996, 54, 16533–16539. doi: 10.1103/PhysRevB.54.16533
20. [20]
  Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41, 7892–7895. doi: 10.1103/PhysRevB.41.7892
21. [21]
  Chadi, D. J. Special points for Brillouin-zone integrations. Phys. Rev. B 1977, 16, 1746–1747. doi: 10.1103/PhysRevB.16.1746
22. [22]
  Enjalbert, R.; Galy, J. A refinement of the structure of V₂O₅. Acta Crystallogr., Sect. C. 1986, 42, 1467–1469. doi: 10.1107/S0108270186091825
23. [23]
  Halgren, T. A.; Lipscomb, W. N. The synchronous-transit method for determining reaction pathways and locating molecular transition states. Chem. Phys. Lett. 1977, 49, 225–232. doi: 10.1016/0009-2614(77)80574-5
24. [24]
  Zhang, B.; Liu, J.; Shen, F. Heterogeneous mercury oxidation by HCl over CeO₂ catalyst: density functional theory study. J. Phys. Chem. C 2015, 119, 15047–15055. doi: 10.1021/acs.jpcc.5b00645
25. [25]
  Zhang, B.; Liu, J.; Yang, Y.; Chang, M. Oxidation mechanism of elemental mercury by HCl over MnO₂ catalyst: insights from first principles. Chem. Eng. J. 2015, 280, 354–362. doi: 10.1016/j.cej.2015.06.056
26. [26]
  Ranea, V. A.; Vicente, J. L.; Mola, E. E.; Uyewa Mananu, R. A theoretical study of water chemisorption on the (001) plane of V₂O₅. Surf. Sci. 1999, 442, 498–506. doi: 10.1016/S0039-6028(99)00874-2
27. [27]
  He, Y.; Tilocca, A.; Dulub, O.; Selloni, A.; Diebold, U. Local ordering and electronic signatures of submonolayer water on anatase TiO₂(101). Nat Mater. 2009, 8, 585–589. doi: 10.1038/nmat2466
28. [28]
  Goclon, J.; Grybos, R.; Witko, M.; Hafner, J. Relative stability of low-index V₂O₅ surfaces: a density functional investigation. J. Phys. : Condens. Matter. 2009, 21, 095008. doi: 10.1088/0953-8984/21/9/095008
1. [1]
  Mengxiang Zhu , Tao Ding , Yunzhang Li , Yuanjie Peng , Ruiping Liu , Quan Zou , Leilei Yang , Shenglei Sun , Pin Zhou , Guosheng Shi , Dongting Yue . Graphene controlled solid-state growth of oxygen vacancies riched V₂O₅ catalyst to highly activate Fenton-like reaction. Chinese Chemical Letters, 2024, 35(12): 109833-. doi: 10.1016/j.cclet.2024.109833
2. [2]
  Haohao Sun , Wenxuan Wang , Yuli Xiong , Zelang Jian , Wen Chen . Boosting the electrochromic properties by large V₂O₅ nanobelts interlayer spacing tuned via PEDOT. Chinese Chemical Letters, 2024, 35(9): 109213-. doi: 10.1016/j.cclet.2023.109213
3. [3]
  Chaozheng He , Menghui Xi , Chenxu Zhao , Ran Wang , Ling Fu , Jinrong Huo . Highly N₂ dissociation catalyst: Ir(100) and Ir(110) surfaces. Chinese Chemical Letters, 2025, 36(3): 109671-. doi: 10.1016/j.cclet.2024.109671
4. [4]
  Peng YUE , Liyao SHI , Jinglei CUI , Huirong ZHANG , Yanxia GUO . Effects of Ce and Mn promoters on the selective oxidation of ammonia over V₂O₅/TiO₂ catalyst. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 293-307. doi: 10.11862/CJIC.20240210
5. [5]
  Yue Pan , Wenping Si , Yahao Li , Haotian Tan , Ji Liang , Feng Hou . Promoting exciton dissociation by metal ion modification in polymeric carbon nitride for photocatalysis. Chinese Chemical Letters, 2024, 35(12): 109877-. doi: 10.1016/j.cclet.2024.109877
6. [6]
  Lili Wang , Ya Yan , Rulin Li , Xujie Han , Jiahui Li , Ting Ran , Jialu Li , Baichuan Xiong , Xiaorong Song , Zhaohui Yin , Hong Wang , Qingjun Zhu , Bowen Cheng , Zhen Yin . Interface engineering of 2D NiFe LDH/NiFeS heterostructure for highly efficient 5-hydroxymethylfurfural electrooxidation. Chinese Chemical Letters, 2024, 35(9): 110011-. doi: 10.1016/j.cclet.2024.110011
7. [7]
  Changyuan Bao , Yunpeng Jiang , Haoyin Zhong , Huaizheng Ren , Junhui Wang , Binbin Liu , Qi Zhao , Fan Jin , Yan Meng Chong , Jianguo Sun , Fei Wang , Bo Wang , Ximeng Liu , Dianlong Wang , John Wang . Synergizing 3D-printed structure and sodiophilic interface enables highly efficient sodium metal anodes. Chinese Chemical Letters, 2024, 35(11): 109353-. doi: 10.1016/j.cclet.2023.109353
8. [8]
  Renshu Huang , Jinli Chen , Xingfa Chen , Tianqi Yu , Huyi Yu , Kaien Li , Bin Li , Shibin Yin . Synergized oxygen vacancies with Mn2O3@CeO2 heterojunction as high current density catalysts for Li–O2 batteries. Chinese Journal of Structural Chemistry, 2023, 42(11): 100171-100171. doi: 10.1016/j.cjsc.2023.100171
9. [9]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
10. [10]
  Yaping Wang , Pengcheng Yuan , Zeyuan Xu , Xiong-Xiong Liu , Shengfa Feng , Mufan Cao , Chen Cao , Xiaoqiang Wang , Long Pan , Zheng-Ming Sun . Ti₃C₂T_x MXene in-situ transformed Li₂TiO₃ interface layer enabling 4.5 V-LiCoO₂/sulfide all-solid-state lithium batteries with superior rate capability and cyclability. Chinese Chemical Letters, 2024, 35(6): 108776-. doi: 10.1016/j.cclet.2023.108776
11. [11]
  Shuangxi Li , Huijun Yu , Tianwei Lan , Liyi Shi , Danhong Cheng , Lupeng Han , Dengsong Zhang . NO_x reduction against alkali poisoning over Ce(SO₄)₂-V₂O₅/TiO₂ catalysts by constructing the Ce⁴⁺–SO₄²⁻ pair sites. Chinese Chemical Letters, 2024, 35(5): 108240-. doi: 10.1016/j.cclet.2023.108240
12. [12]
  Xi Tang , Chunlei Zhu , Yulu Yang , Shihan Qi , Mengqiu Cai , Abdullah N. Alodhayb , Jianmin Ma . Additive regulating Li⁺ solvation structure to construct dual LiF−rich electrode electrolyte interphases for sustaining 4.6 V Li||LiCoO₂ batteries. Chinese Chemical Letters, 2024, 35(12): 110014-. doi: 10.1016/j.cclet.2024.110014
13. [13]
  Xin Li , Wanting Fu , Ruiqing Guan , Yue Yuan , Qinmei Zhong , Gang Yao , Sheng-Tao Yang , Liandong Jing , Song Bai . Nucleophiles promotes the decomposition of electrophilic functional groups of tetracycline in ZVI/H₂O₂ system: Efficiency and mechanism. Chinese Chemical Letters, 2024, 35(10): 109625-. doi: 10.1016/j.cclet.2024.109625
14. [14]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
15. [15]
  Jinyuan Cui , Tingting Yang , Teng Xu , Jin Lin , Kunlong Liu , Pengxin Liu . Hydrogen spillover enhances the selective hydrogenation of α,β-unsaturated aldehydes on the Cu-O-Ce interface. Chinese Journal of Structural Chemistry, 2025, 44(1): 100438-100438. doi: 10.1016/j.cjsc.2024.100438
16. [16]
  Linlu Bai , Wensen Li , Xiaoyu Chu , Haochun Yin , Yang Qu , Ekaterina Kozlova , Zhao-Di Yang , Liqiang Jing . Effects of nanosized Au on the interface of zinc phthalocyanine/TiO₂ for CO₂ photoreduction. Chinese Chemical Letters, 2025, 36(2): 109931-. doi: 10.1016/j.cclet.2024.109931
17. [17]
  Huyi Yu , Renshu Huang , Qian Liu , Xingfa Chen , Tianqi Yu , Haiquan Wang , Xincheng Liang , Shibin Yin . Te-doped Fe3O4 flower enabling low overpotential cycling of Li-CO2 batteries at high current density. Chinese Journal of Structural Chemistry, 2024, 43(3): 100253-100253. doi: 10.1016/j.cjsc.2024.100253
18. [18]
  Haitao Yin , Liang Meng , Li Li , Jiamu Xiao , Longrui Liang , Nannan Huang , Yansong Shi , Angang Zhao , Jingwen Hou . Polydopamine-modified biochar supported polylactic acid and zero-valent iron affects the functional microbial community structure for 1,1,1-trichloroethane removal in simulated groundwater. Chinese Chemical Letters, 2025, 36(1): 110313-. doi: 10.1016/j.cclet.2024.110313
19. [19]
  Zhen Shi , Wei Jin , Yuhang Sun , Xu Li , Liang Mao , Xiaoyan Cai , Zaizhu Lou . Interface charge separation in Cu2CoSnS4/ZnIn2S4 heterojunction for boosting photocatalytic hydrogen production. Chinese Journal of Structural Chemistry, 2023, 42(12): 100201-100201. doi: 10.1016/j.cjsc.2023.100201
20. [20]
  Peng Zhang , Yitao Yang , Tian Qin , Xueqiu Wu , Yuechang Wei , Jing Xiong , Xi Liu , Yu Wang , Zhen Zhao , Jinqing Jiao , Liwei Chen . Interface engineering of Pt/CeO₂-{100} catalysts for enhancing catalytic activity in auto-exhaust carbon particles oxidation. Chinese Chemical Letters, 2025, 36(2): 110396-. doi: 10.1016/j.cclet.2024.110396

Get Citation

PDF

XML

Metrics

PDF Downloads(4)
Abstract views(358)
HTML views(25)

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

Insights into the H2O/V2O5 Interface Structure for Optimizing Water-splitting

Metrics

通讯作者: 陈斌, bchen63@163.com

Insights into the H₂O/V₂O₅ Interface Structure for Optimizing Water-splitting