The Cl Functionalized Aluminum Nitride (AlN) and Aluminum Phosphide (AlP) Nanocone Sheets as Hydrogen Selenide (H2Se) Sensor: a Density Functional Investigation

被引：4

作者：

Abrishamifar, Seyyed Milad ^{[1
]}

Heidari, Negar ^{[2
]}

Razavi, Razieh ^{[3
]}

Lariche, Milad Janghorban ^{[4
]}

Najafi, Meysam ^{[5
]}

机构：

[1] New York Int Univ Technol & Management, Dept Chem Engn, New York, NY USA

[2] Islamic Azad Univ, Borujerd Branch, Dept Chem, Fac Sci, Borujerd, Iran

[3] Univ Jiroft, Dept Chem, Fac Sci, Jiroft, Iran

[4] Abadan Sch Med Sci, Abadan, Iran

[5] Kermanshah Univ Med Sci, Med Biol Res Ctr, Kermanshah 6714967346, Iran

来源：

ACTA CHIMICA SLOVENICA | 2018年 / 65卷 / 01期

关键词：

DFT; nanocone; H2Se; function; gas sensor; SEMICONDUCTOR GAS SENSORS; NANOTUBES; ENERGIES; SURFACE; DESIGN; BASE;

D O I：

10.17344/acsi.2017.3826

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The adsorption of H2Se molecule on AlN-NCS and AlP-NCS surfaces were investigated by using of DFT calculations. The potentials of Cl-functionalized AlN-NCS and AlP-NCS for H2Se adsorption were examined. All processes of H2Se-adsorption on considered nanocone sheets were exothermic reactions. The calculated vertical bar E-ad vertical bar amount of complex H2Se with AlP-NCS was higher than AlN-NCS. The functionalization of considered nanocone sheets with Cl atom increase vertical bar E-ad vertical bar amount of H2Se. Results reveal that, obtained E ad amounts of considered nanocone sheets have linear relationships with corresponding orbital energy amounts. Finally, the novel nanocone sheets with higher efficiency to adsorption of H2Se can be proposed.

引用

页码：208 / 212

页数：5