TY - JOUR ID - 108130 TI - Boron nitride nanocone as an adsorbent and senor for Ampicillin: A Computational Study JO - Chemical Review and Letters JA - CRL LA - en SN - 2676-7279 AU - Doroudi, Zohreh AU - Jalali Sarvestani, Mohammad Reza AD - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran AD - Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran Y1 - 2020 PY - 2020 VL - 3 IS - 3 SP - 110 EP - 116 KW - Boron nitride nanocone KW - DFT KW - Adsorption KW - Ampicillin DO - 10.22034/crl.2020.233274.1061 N2 - 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. UR - https://www.chemrevlett.com/article_108130.html L1 - https://www.chemrevlett.com/article_108130_85d743b970c17743c21eb1799ce2f180.pdf ER -