Citation: Liu Dongdong, Shi Yongliang, Tao Li, Yan Dafeng, Chen Ru, Wang Shuangyin. First-principles study of methanol adsorption on heteroatom-doped phosphorene[J]. Chinese Chemical Letters, ;2019, 30(1): 207-210. doi: 10.1016/j.cclet.2018.01.041 shu

First-principles study of methanol adsorption on heteroatom-doped phosphorene

Liu Dongdong ^a ,
Shi Yongliang ^b ,
Tao Li ^a ,
Yan Dafeng ^a ,
Chen Ru ^a,*,, ,
Wang Shuangyin ^a,c,d,*,,

a.
State Key Laboratory of Chem/Bio-Sensing and Chemometrics, Provincial Hunan Key Laboratory for Graphene Materials and Devices, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China
b.
ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences and Department of Physics, University of Science and Technology of China, Hefei 230026, China
c.
Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, Shenzhen University, Shenzhen 518060, China
d.
Shenzhen Research Institute of Hunan University, Shenzhen 518057, China

Corresponding author: Chen Ru, chenru@hnu.edu.cn Wang Shuangyin, shuangyinwang@hnu.edu.cn

Received Date: 4 December 2017
Revised Date: 25 December 2017
Accepted Date: 22 January 2018
Available Online: 31 January 2018

Figures(4)

First-principles calculations based on van der Waals (vdW) corrected density functional theory (DFT) are firstly employed to investigate the adsorption of methanol (CH₃OH) gas molecule on pristine and Xdoped phosphorene (X=B, C, N and O). The CH₃OH gas molecule is placed on the top of different phosphorene surfaces, the whole adsorption systems are fully optimized by using Vienna ab initio simulation package (VASP). The calculation results demonstrate that both pristine and heteroatomdoped phosphorene are sensitive to CH₃OH gas molecule with a moderate adsorption energy and an excellent charge transfer. Among all the investigated adsorption configurations, CH₃OH gas molecule is physically absorbed on pristine phosphorene and heteroatom-doped phosphorene. The N and O doping improve the adsorption of phosphorene with CH₃OH gas molecule, while B and C doping are almost not beneficial compared to the pristine phosphorene. The results suggest that N-doped and O-doped phosphorene are ideal candidates used for CH₃OH gas sensing.
- Methanol adsorption,
- Gas sensing,
- Heteroatomdoping,
- Phosphorene,
- Density functional theory calculation
1. [1]
  C.T. Vo, L.K. Huynh, J.Y. Hung, J.C. Jiang, Appl. Surf. Sci. 280(2013) 219-224. doi: 10.1016/j.apsusc.2013.04.135
2. [2]
  Q. Ding, W. Xu, P. Sang, et al., Appl. Surf. Sci. 369(2016) 257-266. doi: 10.1016/j.apsusc.2015.11.104
3. [3]
  J. Liu, C. Lü, C. Jin, Y. Guo, G. Wang, Chem. Res. Chin. Univ. 32(2016) 234-241. doi: 10.1007/s40242-016-5416-z
4. [4]
  Y.Y. Chen, M. Dong, Z. Qin, et al., J. Mol. Catal. A:Chem. 338(2011) 44-50.
5. [5]
  C.C. Mayorga-Martinez, Z. Sofer, M. Pumera, Angew. Chem. Int. Ed. 54(2015) 14317-14320. doi: 10.1002/anie.201505015
6. [6]
  A.A. Peyghan, M. Moradi, J. Iran. Chem. Soc. 12(2014) 1-6.
7. [7]
  R.J. Gasper, A. Ramasubramaniam, J. Phys. Chem. C 120(2016) 17408-17417. doi: 10.1021/acs.jpcc.6b04557
8. [8]
  A. Schaefer, W.C. Cartas, R. Rai, et al., J. Phys. Chem. C 120(2016) 28617-28629. doi: 10.1021/acs.jpcc.6b09908
9. [9]
  P. Du, P. Wu, C. Cai, J. Phys. Chem. C 121(2017) 9348-9360.
10. [10]
  P.P. Sahay, R.K. Nath, Sensor. Actuat. B-Chem. 134(2008) 654-659.
11. [11]
  E.S. Reich, Nature 506(2014) 7486.
12. [12]
  R. Zhang, B. Li, J. Yang, J. Phys. Chem. C 119(2015) 2871-2878. doi: 10.1021/jp5116564
13. [13]
  J. Qiao, X. Kong, Z.X. Hu, F. Yang, W. Ji, Nat. Commun. 5(2014) 4475. doi: 10.1038/ncomms5475
14. [14]
  M.Z. Rahman, W.K. Chi, K. Davey, S.Z. Qiao, Energy Environ. Sci. 9(2016) 1513-1514. doi: 10.1039/C6EE90016J
15. [15]
  A. Srivastava, M.S. Khan, S.K. Gupta, R. Pandey, Appl. Surf. Sci. 356(2015) 881-887. doi: 10.1016/j.apsusc.2015.08.109
16. [16]
  M. Lalitha, Y. Nataraj, S. Lakshmipathi, Appl. Surf. Sci. 377(2016) 311-323. doi: 10.1016/j.apsusc.2016.03.119
17. [17]
  A. Kuang, M. Kuang, H. Yuan, et al., Appl. Surf. Sci. 410(2017) 505-512. doi: 10.1016/j.apsusc.2017.03.135
18. [18]
  M. Arabieh, Y.T. Azar, Appl. Surf. Sci. 396(2017) 1411-1419. doi: 10.1016/j.apsusc.2016.11.175
19. [19]
  Q. Yang, R.S. Meng, J.K. Jiang, et al., IEEE Electron Device Lett. 37(2016) 660-662. doi: 10.1109/LED.2016.2543243
20. [20]
  Y. Jing, Q. Tang, P. He, Z. Zhou, P. Shen, Nanotechnology 26(2015) 095201. doi: 10.1088/0957-4484/26/9/095201
21. [21]
  Y. Cai, Q. Ke, G. Zhang, Y.W. Zhang, J. Phys. Chem. C 119(2015) 3102-3110. doi: 10.1021/jp510863p
22. [22]
  V.V. Kulish, O.I. Malyi, C. Persson, P. Wu, Phys. Chem. Chem. Phys. 17(2015) 992-1000. doi: 10.1039/C4CP03890H
23. [23]
  Z. Yu, N. Wan, S. Lei, H. Yu, J. Appl. Phys. 120(2016) 024305. doi: 10.1063/1.4958695
24. [24]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77(1996) 3865-3868. doi: 10.1103/PhysRevLett.77.3865
25. [25]
  N. Suvansinpan, F. Hussain, G. Zhang, et al., Nanotechnology 27(2016) 065708. doi: 10.1088/0957-4484/27/6/065708
26. [26]
  L. Yang, W. Mi, X. Wang, J. Alloys Compd. 662(2016) 528-533. doi: 10.1016/j.jallcom.2015.12.095
27. [27]
  W. Yu, Z. Zhu, C.Y. Niu, et al., Phys. Chem. Chem. Phys. 17(2015) 16351-16358. doi: 10.1039/C5CP01732G
28. [28]
  T. Hu, J. Hong, J. Phys. Chem. C 119(2015) 8199-8207. doi: 10.1021/acs.jpcc.5b01300
1. [1]
  Jinli Chen , Shouquan Feng , Tianqi Yu , Yongjin Zou , Huan Wen , Shibin Yin . Modulating Metal-Support Interaction Between Pt3Ni and Unsaturated WOx to Selectively Regulate the ORR Performance. Chinese Journal of Structural Chemistry, 2023, 42(10): 100168-100168. doi: 10.1016/j.cjsc.2023.100168
2. [2]
  Yue Zhang , Xiaoya Fan , Xun He , Tingyu Yan , Yongchao Yao , Dongdong Zheng , Jingxiang Zhao , Qinghai Cai , Qian Liu , Luming Li , Wei Chu , Shengjun Sun , Xuping Sun . Ambient electrosynthesis of urea from carbon dioxide and nitrate over Mo₂C nanosheet. Chinese Chemical Letters, 2024, 35(8): 109806-. doi: 10.1016/j.cclet.2024.109806
3. [3]
  Zhijia Zhang , Shihao Sun , Yuefang Chen , Yanhao Wei , Mengmeng Zhang , Chunsheng Li , Yan Sun , Shaofei Zhang , Yong Jiang . Epitaxial growth of Cu_2-xSe on Cu (220) crystal plane as high property anode for sodium storage. Chinese Chemical Letters, 2024, 35(7): 108922-. doi: 10.1016/j.cclet.2023.108922
4. [4]
  Ting Xie , Xun He , Lang He , Kai Dong , Yongchao Yao , Zhengwei Cai , Xuwei Liu , Xiaoya Fan , Tengyue Li , Dongdong Zheng , Shengjun Sun , Luming Li , Wei Chu , Asmaa Farouk , Mohamed S. Hamdy , Chenggang Xu , Qingquan Kong , Xuping Sun . CoSe₂ nanowire array enabled highly efficient electrocatalytic reduction of nitrate for ammonia synthesis. Chinese Chemical Letters, 2024, 35(11): 110005-. doi: 10.1016/j.cclet.2024.110005
5. [5]
  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
6. [6]
  Fang Niu , Rong Li , Qiaolan Zhang . Analysis of Gas-Solid Adsorption Behavior in Resistive Gas Sensing Process. University Chemistry, 2024, 39(8): 142-148. doi: 10.3866/PKU.DXHX202311102
7. [7]
  Jie Ma , Jianxiang Wang , Jianhua Yuan , Xiao Liu , Yun Yang , Fei Yu . The regulating strategy of hierarchical structure and acidity in zeolites and application of gas adsorption: A review. Chinese Chemical Letters, 2024, 35(11): 109693-. doi: 10.1016/j.cclet.2024.109693
8. [8]
  Yu Deng , Yan Liu , Yonghui Deng , Jinsheng Cheng , Yidong Zou , Wei Luo . In situ sulfur-doped mesoporous tungsten oxides for gas sensing toward benzene series. Chinese Chemical Letters, 2024, 35(7): 108898-. doi: 10.1016/j.cclet.2023.108898
9. [9]
  Jichun Li , Zhengren Wang , Yu Deng , Hongxiu Yu , Yonghui Deng , Xiaowei Cheng , Kaiping Yuan . Construction of mesoporous silica-implanted tungsten oxides for selective acetone gas sensing. Chinese Chemical Letters, 2024, 35(11): 110111-. doi: 10.1016/j.cclet.2024.110111
10. [10]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
11. [11]
  Xiaoyan Peng , Xuanhao Wu , Fan Yang , Yefei Tian , Mingming Zhang , Hongye Yuan . Gas sensors based on metal-organic frameworks: challenges and opportunities. Chinese Journal of Structural Chemistry, 2024, 43(3): 100251-100251. doi: 10.1016/j.cjsc.2024.100251
12. [12]
  Hongxia Li , Xiyang Wang , Du Qiao , Jiahao Li , Weiping Zhu , Honglin Li . Mechanism of nanoparticle aggregation in gas-liquid microfluidic mixing. Chinese Chemical Letters, 2024, 35(4): 108747-. doi: 10.1016/j.cclet.2023.108747
13. [13]
  Bharathi Natarajan , Palanisamy Kannan , Longhua Guo . Metallic nanoparticles for visual sensing: Design, mechanism, and application. Chinese Journal of Structural Chemistry, 2024, 43(9): 100349-100349. doi: 10.1016/j.cjsc.2024.100349
14. [14]
  Chunru Liu , Ligang Feng . Advances in anode catalysts of methanol-assisted water-splitting reactions for hydrogen generation. Chinese Journal of Structural Chemistry, 2023, 42(10): 100136-100136. doi: 10.1016/j.cjsc.2023.100136
15. [15]
  Xinyi Hu , Riguang Zhang , Zhao Jiang . Depositing the PtNi nanoparticles on niobium oxide to enhance the activity and CO-tolerance for alkaline methanol electrooxidation. Chinese Journal of Structural Chemistry, 2023, 42(11): 100157-100157. doi: 10.1016/j.cjsc.2023.100157
16. [16]
  Xinyu You , Xin Zhang , Shican Jiang , Yiru Ye , Lin Gu , Hexun Zhou , Pandong Ma , Jamal Ftouni , Abhishek Dutta Chowdhury . Efficacy of Ca/ZSM-5 zeolites derived from precipitated calcium carbonate in the methanol-to-olefin process. Chinese Journal of Structural Chemistry, 2024, 43(4): 100265-100265. doi: 10.1016/j.cjsc.2024.100265
17. [17]
  Ming Huang , Xiuju Cai , Yan Liu , Zhuofeng Ke . Base-controlled NHC-Ru-catalyzed transfer hydrogenation and α-methylation/transfer hydrogenation of ketones using methanol. Chinese Chemical Letters, 2024, 35(7): 109323-. doi: 10.1016/j.cclet.2023.109323
18. [18]
  Chenlu Huang , Xinyu Yang , Qingyu Yu , Linhua Zhang , Dunwan Zhu . Gas-generating polymersomes-based amplified photoimmunotherapy for abscopal effect and tumor metastasis inhibition. Chinese Chemical Letters, 2024, 35(6): 109680-. doi: 10.1016/j.cclet.2024.109680
19. [19]
  Haoyang Wang , Ronghao Zhang , Yanlun Ren , Li Zhang . A convenient method for measuring gas-liquid volumetric mass transfer coefficient in micro reactors. Chinese Chemical Letters, 2024, 35(4): 108833-. doi: 10.1016/j.cclet.2023.108833
20. [20]
  Jinqiang Gao , Haifeng Yuan , Xinjuan Du , Feng Dong , Yu Zhou , Shengnan Na , Yanpeng Chen , Mingyu Hu , Mei Hong , Shihe Yang . Methanol steam mediated corrosion engineering towards high-entropy NiFe layered double hydroxide for ultra-stable oxygen evolution. Chinese Chemical Letters, 2025, 36(1): 110232-. doi: 10.1016/j.cclet.2024.110232

Get Citation

PDF

XML

Metrics

PDF Downloads(3)
Abstract views(712)
HTML views(49)

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