Ingale Nilesh, Tavhare Priyanka, Solimannejad Mohammad, Chaudhari Ajay
Department of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai, 400032, India.
Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran.
J Mol Model. 2021 Aug 9;27(9):242. doi: 10.1007/s00894-021-04869-z.
CO, SO, NO, CO, SO, and NO gas sensing properties of Ti-benzene (CHTi) complex are studied with first principles calculations by analyzing change in structural parameters, electronic properties, and charge transfer. Adsorption of all six oxide molecules on CHTi complex is found to be thermodynamically favorable at ambient conditions. The Gibbs free energy-corrected adsorption energy range for oxide molecules is found be 0.6-5.9 eV. The SO transfers maximum charge to Ti metal, i.e., 0.36 (e) as compare to other oxides. The binding energy of Ti atom to benzene ring remains higher even after adsorption of oxide gas molecules. The higher values of HOMO-LUMO gap show that oxide-adsorbed complexes are chemically stable. The ADMP-MD simulations show that all oxide molecules remain adsorbed on Ti-benzene complex during the simulations for the temperature range 300-500 K. The Ti-benzene complex shows considerable gas sensing properties at ambient conditions.
通过分析结构参数、电子性质和电荷转移的变化，采用第一性原理计算方法研究了钛-苯（CHTi）配合物对一氧化碳（CO）、二氧化硫（SO）、一氧化氮（NO）的气敏特性。结果发现，在环境条件下，所有六种氧化物分子在CHTi配合物上的吸附在热力学上都是有利的。氧化物分子的吉布斯自由能校正吸附能范围为0.6 - 5.9电子伏特。与其他氧化物相比，SO向Ti金属转移的电荷最多，即0.36（e）。即使在吸附氧化物气体分子后，Ti原子与苯环的结合能仍然较高。最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）能隙的较高值表明，吸附氧化物的配合物在化学上是稳定的。绝热分子动力学（ADMP-MD）模拟表明，在300 - 500 K的温度范围内进行模拟时，所有氧化物分子都保持吸附在钛-苯配合物上。钛-苯配合物在环境条件下表现出相当可观的气敏特性。
