Detection of nitrobenzene using transition metal doped C24: A DFT study

被引：40

作者：

Paul, Debolina ^{[1
]}

Vaidyanathan, Antara ^{[2
]}

Sarkar, Utpal ^{[1
]}

Chakraborty, Brahmananda ^{[3
,4
]}

机构：

[1] Assam Univ, Dept Phys, Silchar 788011, India

[2] Ramnarain Ruia Autonomous Coll, Dept Chem, Mumbai 400019, Maharashtra, India

[3] Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Mumbai 400085, Maharashtra, India

[4] Homi Bhabha Natl Inst, Mumbai 400085, Maharashtra, India

来源：

STRUCTURAL CHEMISTRY | 2021年 / 32卷 / 06期

关键词：

Nitrobenzene sensing; Sensors; Density functional theory; Fullerene C-24; Transition metal doping; INITIO MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; ELECTROCHEMICAL SENSOR; ORGANIC FRAMEWORK; SENSING BEHAVIOR; FULLERENE; NANOPARTICLES; ADSORPTION; POLYMER;

D O I：

10.1007/s11224-021-01800-3

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

First principles calculations have been used to verify the ability for sensing nitrobenzene by the host systems, pristine C-24 and transition metal (TM) doped C-24, viz., C-24+TM (TM = Sc, Cr and Mn). All the TM doped host systems are energetically stable which is confirmed from their negative values of binding energy. To get a clear view of the participation of the orbitals of different atoms of the host and how they are modified on the adsorption of nitrobenzene, density of states has been explored. Finally, charge transfer between the hosts and the guest is also calculated. Nitrobenzene is adsorbed on both pristine and TM doped C-24 fullerene, but with reasonable adsorption energy and achievable recovery time, Sc doped C-24 emerges as the best sensor device for sensing nitrobenzene among the TM doped fullerenes.

引用

页码：2259 / 2270

页数：12

共 56 条

[1]

Akasaka T., 2002, ENDOFULLERENES NEW F

[2] CdSe quantum dots capped PAMAM dendrimer nanocomposites for sensing nitroaromatic compounds [J].