Boron nitride nanocone as an adsorbent and senor for Ampicillin: A Computational Study

IF 1.4 3区管理学 Q2 INFORMATION SCIENCE & LIBRARY SCIENCE

College & Research Libraries Pub Date : 2020-05-01 DOI:10.22034/CRL.2020.233274.1061

Z. Doroudi, Mohammad Reza Jalali Sarvestani

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引用次数: 10

Abstract

In this research, the performance of boron nitride nanocone for the detection and removal of ampicillin was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. The calculated values of adsorption energy showed the interaction of ampicillin with BN nanocone is experimentally possible. The calculated values of Gibbs free energy and thermodynamic equilibrium constant showed the adsorption process is spontaneous and irreversible. The calculated values of enthalpy changes and specific heat capacity showed ampicillin adsorption is exothermic and BN nanocone can be used for the construction of a new thermal sensor for the detection of ampicillin. The effect of temperature on the thermodynamic parameters was also evaluated and the results indicated ampicillin adsorption is more favorable in room temperature. The NBO results demonstrated in both of the studied configurations a monovalent chemical bond is formed between the nanostructure and the adsorbate and the interaction process is chemisorption. The DOS spectrums showed the bandgap of BN nanocone increased from 1.888 (eV) to 7.030 (eV) which proved this nanomaterial is an appropriate electrochemical sensing material for detection of ampicillin. Some important structural parameters such as dipole moment, electrophilicity, maximum charge capacity, chemical hardness and chemical potential were also calculated and discussed in detail.

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氮化硼纳米锥作为氨苄西林吸附剂和传感器的计算研究

本研究通过红外(IR)、自然键轨道(NBO)、前沿分子轨道(FMO)计算，考察了氮化硼纳米锥对氨苄西林的检测和去除性能。吸附能的计算值表明氨苄西林与氮化硼纳米锥的相互作用在实验上是可能的。计算得到的吉布斯自由能和热力学平衡常数表明，吸附过程是自发的、不可逆的。焓变和比热容的计算值表明氨苄西林的吸附是放热的，BN纳米锥可用于构建氨苄西林检测的新型热传感器。考察了温度对热力学参数的影响，结果表明室温对氨苄西林的吸附更有利。NBO结果表明，在两种构型中，纳米结构与吸附质之间形成了一价化学键，相互作用过程为化学吸附。DOS光谱显示BN纳米锥的带隙从1.888 (eV)增加到7.030 (eV)，证明该纳米材料是检测氨苄西林的合适电化学传感材料。并对偶极矩、亲电性、最大电荷容量、化学硬度和化学势等重要结构参数进行了计算和讨论。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

College & Research Libraries INFORMATION SCIENCE & LIBRARY SCIENCE-

CiteScore

3.10

自引率

22.20%

发文量

审稿时长

45 weeks

期刊介绍： College & Research Libraries (C&RL) is the official scholarly research journal of the Association of College & Research Libraries, a division of the American Library Association, 50 East Huron St., Chicago, IL 60611. C&RL is a bimonthly, online-only publication highlighting a new C&RL study with a free, live, expert panel comprised of the study''s authors and additional subject experts.