Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study

被引：14

作者：

Ghambarian, M. ^{[1
]}

Ghashghaee, M. ^{[2
]}

Azizi, Z. ^{[3
]}

Balar, M. ^{[2
,4
]}

机构：

[1] Iran Polymer & Petrochem Inst, Fac Petrochem, Gas Convers Dept, POB 14975-112, Tehran, Iran

[2] Iran Polymer & Petrochem Inst, Fac Petrochem, POB 14975-112, Tehran, Iran

[3] Islamic Azad Univ, Karaj Branch, Dept Chem, POB 31485-313, Karaj, Iran

[4] Islamic Azad Univ, Karaj Branch, Young Researchers & Elite Club, Karaj, Iran

来源：

PHYSICAL CHEMISTRY RESEARCH | 2019年 / 7卷 / 02期

关键词：

Black phosphorus; Adsorption; Methanol; Ethanol; DFT; GAS SENSOR; ADSORPTION; CATALYSTS; METHANOL; COORDINATION; SILICALITE-2; SURFACE; SITES; IONS; DFT;

D O I：

10.22036/pcr.2019.172026.1594

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The adsorption properties of black phosphorus monolayer (BPML) nanostructure toward methanol and ethanol were investigated using periodic density functional theory calculations. Despite the subtle in-plane distortions, the integrity of the BPML nanostructure was preserved. All complexes revealed interactions of pure electrostatic nature as evinced by the LOL and QTAIM data. The band gap was slightly enlarged, and both valence and conduction bands moved upward upon the detection of both alcohols. These observations implied that the perfect surface of the semiconductor could be considered as a work function sensor for the alcohol molecules. The adsorption energy ranged from -0.13 to -0.36 eV, with relatively stronger physisorption for ethanol.

引用

页码：435 / 447

页数：13

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