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
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