First-principles study of single-atom Pt adsorption on BiOBr{001} surface with different atomic exposure terminations

Zhang Xiao-Chao; Guan Mei-Hua; Zhang Qi-Rui; Zhang Chang-Ming; Li Rui; Liu Jian-Xin; Wang Ya-Wen; Fan Cai-Mei

doi:10.7498/aps.70.20201572

Abstract

In this work, the geometrical configuration, electronic structure, optical properties and charge transfer behavior of BiOBr{001} surface with three different atomic exposure terminations (-BiO, -1Br and -2Br) and single-atom Pt at different adsorption positions on the BiOBr{001}-BiO surface (top, bridge and hollow site) are calculated by the first-principles calculation method based on density functional theory (DFT). More emphasis is placed on the research of the relative rule between single-atom Pt and BiOBr{001} surface. The calculation results show that the BiOBr{001}-BiO system exhibits the appearance of surface energy levels and the shift towards the lower energy for valence band and conduction band, enhancing the photocatalytic oxidation performance, especially, the existence of surface energy levels below the conduction band will contribute to the separation and migration of electron-hole pairs and the significant improvement of photo-response capability. Besides, the work function of BiOBr{001}-BiO system is much lower than one of noble metal Pt, which is beneficial to the directional transfer of photogenerated charge. Therefore, the BiOBr{001}-BiO system should be selected as an ideal substrate for interaction with the noble metal Pt. Furthermore, single-atom Pt is adsorbed at different positions of BiOBr{001}-BiO surface, with induced impurity energy levels in the forbidden band, achieving the smallest adsorption energy, the best photo-response capability. Particularly, the transferred charge number is the largest value (–0.920e) when Pt atom is adsorbed on a hollow site. However, the open electron-poor region will be formed when Pt atom is adsorbed at the top and bridge sites of BiOBr{001}-BiO surface. What is more, our findings should provide the excellent theoretical guidance for achieving the photocatalytic CO₂ reduction and nitrogen fixation on the BiOBr{001} surface to build up the top and bridge sites as the adsorption sites of Pt atom. The adsorption sites of Pt atoms are located at the hollow sites of BiOBr{001} surface, which should obtain the high photocatalytic oxidizing activity of degrading organic pollutants. Finally, our work can not only present the basic data for the optimized local electronic structure and photocatalytic application for noble metal decorated BiOBr-based materials, but also provide a kind of research strategy for further exploring and designing efficient noble metal decorated BiOX-based or other semiconductor-based photocatalyst systems.

Keywords:

Authors and contacts

1.
College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China
2.
College of Mining Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Corresponding author: Zhang Xiao-Chao, zhangxiaochao@tyut.edu.cn ; Fan Cai-Mei, fancm@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 21978196, 21676178, 21706179), the Shanxi Provincial Science Foundation for Excellent Young Scholars, China (Grant No. 201801D211008), and the Scientific and Technological Innovation Program of Higher Education Institutions of Shanxi Province, China (Grant No. 201802051)

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References

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图 1 不同原子暴露终端BiOBr{001}面及单原子Pt吸附于BiOBr{001}-BiO不同位置的晶体结构模型　(a) -BiO; (b) -1Br; (c) -2Br; (d) TPt; (e) BPt; (f) HPt

Figure 1. The crystal structure model of BiOBr{001} surface with different atom exposure terminations and single atom Pt adsorbed on different positions of BiOBr{001}-BiO: (a) -BiO; (b) -1Br; (c) -2Br; (d) TPt; (e) BPt; (f) HPt.

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图 2 体相BiOBr的(a)能带结构以及(b)总态密度图和原子态密度图

Figure 2. (a) Band structure and (b) total density of states and projected density of states of bulk BiOBr.

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图 3 (a) BiOBr{001}-BiO, (b) BiOBr{001}-1Br和 (c) BiOBr{001}-2Br结构优化后的俯视图

Figure 3. The optimized top view of (a) BiOBr{001}-BiO, (b) BiOBr{001}-1Br, and (c) BiOBr{001}-2Br.

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图 4 不同原子暴露终端BiOBr{001}面的能带结构和态密度图　(a), (b) -BiO; (c), (d) -1Br; (e), (f) -2Br

Figure 4. The band structures and density of states of BiOBr{001} surface with different atom exposure terminations: (a), (b) -BiO; (c), (d) -1Br; (e), (f) -2Br.

DownLoad: Full-Size Img PowerPoint

图 5 不同原子暴露端的BiOBr{001}表面的光学吸收谱图

Figure 5. The optical absorption spectrum of the BiOBr{001} surface with different atom exposure terminals.

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图 6 不同原子暴露端BiOBr{001}表面的差分电荷密度图　(a) -BiO; (b) -1Br; (c) -2Br

Figure 6. The difference charge density of the BiOBr{001} surface with different atom exposure terminals: (a) -BiO; (b) -1Br; (c) -2Br.

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图 7 单原子Pt在BiOBr{001}-BiO面不同吸附位置的能带结构和态密度图　(a), (b) TPt; (c), (d) BPt; (e), (f) HPt

Figure 7. The band structure and density of states of single-atom Pt at different adsorption positions on BiOBr{001}- BiO surface: (a), (b) TPt; (c), (d) BPt; (e), (f) HPt.

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图 8 单原子Pt在BiOBr{001}-BiO面不同吸附位置的光学吸收谱图

Figure 8. The optical absorption spectrum of single-atom Pt at different adsorption positions on BiOBr{001}-BiO surface

DownLoad: Full-Size Img PowerPoint

图 9 单原子Pt在BiOBr{001}-BiO面不同吸附位置的差分电荷密度图　(a) TPt; (b) BPt; (c) HPt

Figure 9. The differential charge density of single-atom Pt at different adsorption positions on BiOBr{001}-BiO surface: (a) TPt; (b) BPt; (c) HPt.

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图 10 Pt/BiOBr{001}-BiO光催化剂体系的电子转移机理

Figure 10. Possible electron transfer mechanism of Pt/BiOBr{001}-BiO photocatalyst system.

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表 1 不同原子暴露终端BiOBr{001}面的表面能和电子性质计算结果

Table 1. The calculation results of the surface energy and electronic properties of the BiOBr{001} surface with different atom exposure terminations.

Surface	E_surf/(J·m^–2)	E_rel/(J·m^–2)	E_surf /(J·m^–2) ^[16]	W/eV	VBM	CBM	E_g/eV	SEL
{001}-BiO	2.244	–0.137	2.2—2.4	2.576	G –2.020	G-F –1.142	0.878	–1.142—0.126
{001}-1Br	0.005	–0.002	–0.2—0.3	7.203	G-F 0	G 2.397	2.397	–3.825—0
{001}-2Br	2.142	–0.025	2.2—2.5	7.566	G-F 0	G 2.217	2.217	0.011—0.128

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表 2 单原子Pt在BiOBr{001}-BiO面不同吸附位置的吸附能、功函数和电子性质的计算结果

Table 2. The calculation results of the adsorption energy, work function, and electronic properties of single-atom Pt at different adsorption positions on BiOBr{001}-BiO surface.

Sites	E_ads /(J·m^–2)	Pt-Bi length/Å	VBM	CBM	E_g/eV	Pt 5d states	SEL
T	–5.189	2.612	G-F –2.379	G –0.745	1.634	–2.307— –1.497	–0.745—0.063
B	–5.427	2.568	F –2.045	G –0.741	1.634	–1.688 — –1.609	–0.741—0.517
H	–6.087	2.831	G F –2.101	G –0.746	1.356	–2.051 — –1.777	–0.746—-0.013

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表 3 Pt/BiOBr{001}-BiO体系的功函数W和Mulliken电荷变化值 ∆Q

Table 3. Work function W and Mulliken charge change value ∆Q of Pt/BiOBr{001}-BiO.

Systems	Pt	BiOBr{001}-BiO	TPt/BiOBr{001}-BiO	BPt/BiOBr{001}-BiO	HPt/BiOBr{001}-BiO
Work function /eV	5.650	2.576	3.300	3.254	3.001
Pt Mulliken charge ∆Q /e	—	—	–0.810	–0.860	–0.920

DownLoad: CSV

[1]	Li X B, Xiong J, Gao X M, Ma J, Huang J T 2019 J. Hazard. Mater. 387 121690
[2]	Li J Y, Dong X A, Sun Y J, Cen W L, Dong F 2018 Appl. Catal. B: Environ. 226 269 Google Scholar
[3]	Huo Y N, Zhang J, Miao M, Jin Y 2012 Appl. Catal. B: Environ. 111-112 334
[4]	Gao Q, Wu X, Zhu R 2020 Constr. Build. Mater. 257 119569 Google Scholar
[5]	Yang Y, Zhang C, Lai C, Zeng G M, Huang D L, Cheng M, Wang J J, Chen F, Zhou C Y, Xiong W P 2018 Adv Colloid Interface Sci. 254 76 Google Scholar
[6]	Li T, Zhang X C, Zhang C M, Li R, Liu J X, Lv R, Zhang H, Han P D, Fan C M, Zheng Z F 2019 Phys. Chem. Chem. Phys. 21 868 Google Scholar
[7]	Ye L Q, Su Y R, Jin X L, Xie H Q, Zhang C 2014 Environ. Sci.: Nano 1 90 Google Scholar
[8]	Bai S, Li X, Kong Q, Long R, Wang C, Jiang J, Xiong Y 2015 Adv. Mater. 27 3444 Google Scholar
[9]	Xu B R, Li J, Liu L, Li Y D, Guo S H, Gao Y Q, Li N, Ge L 2019 Chin. J. Catal. 40 713 Google Scholar
[10]	Chen Y, Wang Y, Li W, Yang Q, Hou Q, Wei L, Liu L, Huang F, Ju M 2017 Appl. Catal. B: Environ. 210 352 Google Scholar
[11]	Qiao B, Wang A, Yang X, Allard L F, Jiang Z, Cui Y, Liu J, Li J, Zhang T 2011 Nat. Chem. 3 634 Google Scholar
[12]	Wan J, Chen W, Jia C, Zheng L, Dong J, Zheng X, Wang Y, Yan W, Chen C, Peng Q, Wang D, Li Y 2018 Adv. Mater. 30 1705369 Google Scholar
[13]	Li X, Bi W, Zhang L, Tao S, Chu W, Zhang Q, Luo Y, Wu C, Xie Y 2016 Adv. Mater. 28 2427 Google Scholar
[14]	Nie L, Mei D H, Xiong H F, Peng B, Ren Z B, Hernandez X I P, Delariva A, Wang M, Engelhard M H, Kovarik L 2017 Science 358 1419 Google Scholar
[15]	Shi Y, Zhao C, Wei H, Guo J, Liang S, Wang A, Zhang T, Liu J, Ma T 2014 Adv. Mater. 26 8147 Google Scholar
[16]	Zhang H B, Liu G G, Shi L, Ye J H 2018 Adv. Energy Mater. 8 1701343 Google Scholar
[17]	Liu H, Fang Z, Su Y, Suo Y, Huang S, Zhang Y, Ding K 2018 Chem. Asian. J. 13 799 Google Scholar
[18]	Zhang X C, Li G Q, Fan C M, Ding G Y, Wang Y W, Han P D 2014 Comput. Mater. Sci. 95 113 Google Scholar
[19]	Li H, Shang J, Ai Z, Zhang L 2015 J. Am. Chem. Soc. 137 6393 Google Scholar
[20]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[21]	Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233 Google Scholar
[22]	Vanderbilt D 1990 Phys. Rev. B 41 7892 Google Scholar
[23]	Zhao Z Y, Dai W W 2014 Inorg. Chem. 53 13001 Google Scholar
[24]	T T, C Z B, Jia J C, Bei C, Guo Y J 2018 Appl. Surf. Sci. 433 1175 Google Scholar
[25]	Huang W L, Zhu Q S 2009 J. Comput. Chem. 30 183 Google Scholar
[26]	Bhachu D S, Moniz S J A, Sathasivam S, Scanlon D O, Walsh A, Bawaked S M, Mokhtar M, Obaid A Y, Parkin I P, Tang J, Carmalt C J 2016 Chem. Sci. 7 4832 Google Scholar
[27]	Ye L Q, Jin X L, Liu C, Ding C H, Xie H Q, Chu K H, Wong P K 2016 Appl. Catal. B: Environ. 187 281 Google Scholar
[28]	Guo J Q, Liao X, Lee M H, Hyett G, Huang C C, Hewak D W, Mailis S, Zhou W, Jiang Z 2019 Appl. Catal. B: Environ. 243 502 Google Scholar
[29]	Zhang X C, Guo T Y, Wang X W, Wang Y W, Fan C M, Zhang H 2014 Appl. Catal. B: Environ. 150-151 486 Google Scholar
[30]	Liu L P, Zhuang Z B, Xie T, Wang Y G, Li J, Peng Q, Li Y D 2009 J. Am. Chem. Soc. 131 16423 Google Scholar
[31]	Zhao K, Zhang L, Wang J, Li Q, He W, Yin J J 2013 J. Am. Chem. Soc. 135 15750 Google Scholar
[32]	Kong T, Wei X M, Zhu G Q, Huang Y H 2017 J. Mater. Sci. 52 5686 Google Scholar
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[34]	Ma Z Y, Li P H, Ye L Q, Wang L, Xie H Q, Zhou Y 2018 Catal. Sci. Technol. 8 5129 Google Scholar
[35]	Zhang Z, Wang Y F, Zhang X C, Zhang C M, Wang Y W, Zhang H, Fan C M 2018 Chem. Pap. –Chem. Zvesti 72 2413
[36]	Guo W, Qin Q, Geng L, Wang D, Guo Y, Yang Y 2016 J. Hazard. Mater. 308 374 Google Scholar
[37]	Wu D P, Wang R, Yang C, An Y P, Lu H, Wang H J, Cao K, Gao Z Y, Zhang W C, Xu F, Jiang K 2019 J.Colloid Interface Sci. 556 111 Google Scholar

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