物理化学学报 >> 2018, Vol. 34 >> Issue (5): 537-542.doi: 10.3866/PKU.WHXB201710161

所属专题: 密度泛函理论中的化学概念特刊

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Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

DEB Jyotirmoy,PAUL Debolina,PEGU David,SARKAR Utpal*()   

  • 收稿日期:2017-08-02 发布日期:2018-01-24
  • 通讯作者: SARKAR Utpal E-mail:utpalchemiitkgp@yahoo.com
  • 基金资助:
    JD is thankful to Department of Science and Technology, New Delhi, India for the INSPIRE Fellowship Award (Grant No. DST/INSPIRE Fellowship/2015/IF150892)

Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

Jyotirmoy DEB,Debolina PAUL,David PEGU,Utpal SARKAR*()   

  • Received:2017-08-02 Published:2018-01-24
  • Contact: Utpal SARKAR E-mail:utpalchemiitkgp@yahoo.com
  • Supported by:
    JD is thankful to Department of Science and Technology, New Delhi, India for the INSPIRE Fellowship Award (Grant No. DST/INSPIRE Fellowship/2015/IF150892)

摘要:

Herein we have investigated the interaction between hydrazoic acid (HN3) and a pristine graphyne system based on density functional theory (DFT) method using generalized gradient approximation. The van der Waals dispersion correction is also considered for predicting the possibility of using the graphyne system for detection of hydrazoic acid. Pristine graphyne has a band gap of 0.453 eV, which decreases to 0.424 eV when HN3 is adsorbed on graphyne. The electrical conductivity of HN3-adsorbed graphyne is greater than that of its pristine counterpart. Charge transfer analysis reveals that the HN3-adsorbed graphyne system behaves as an n-type semiconductor; however, its pristine analogue acts as an intrinsic semiconductor. Pristine graphyne has zero dipole moment; however, its interaction with HN3 increases its dipole moment. The electronic properties of graphyne is significantly influenced by the presence of HN3, leading to the possibility of designing graphyne-based sensors for HN3 detection.

关键词: Graphyne, HN3 molecule, DFT, Electronic property, Adsorption, Gas sensor

Abstract:

Herein we have investigated the interaction between hydrazoic acid (HN3) and a pristine graphyne system based on density functional theory (DFT) method using generalized gradient approximation. The van der Waals dispersion correction is also considered for predicting the possibility of using the graphyne system for detection of hydrazoic acid. Pristine graphyne has a band gap of 0.453 eV, which decreases to 0.424 eV when HN3 is adsorbed on graphyne. The electrical conductivity of HN3-adsorbed graphyne is greater than that of its pristine counterpart. Charge transfer analysis reveals that the HN3-adsorbed graphyne system behaves as an n-type semiconductor; however, its pristine analogue acts as an intrinsic semiconductor. Pristine graphyne has zero dipole moment; however, its interaction with HN3 increases its dipole moment. The electronic properties of graphyne is significantly influenced by the presence of HN3, leading to the possibility of designing graphyne-based sensors for HN3 detection.

Key words: Graphyne, HN3 molecule, DFT, Electronic property, Adsorption, Gas sensor