密度泛函理论
化学吸附
兴奋剂
空位缺陷
掺杂剂
分子
吸附
化学物理
MXenes公司
物理
纳米技术
原子物理学
凝聚态物理
计算化学
材料科学
物理化学
化学
量子力学
作者
Qingxiao Zhou,Li Wang,Weiwei Ju,Zenghui Zhao,Jie Hou,Yongliang Yong,Huanyu Miao
出处
期刊:Physics Letters A
日期:2023-05-18
卷期号:477: 128919-128919
被引量:11
标识
DOI:10.1016/j.physleta.2023.128919
摘要
Detecting harmful gasses is important to the public health, and MXenes are promising candidates as effective sensors. The adsorption stability, electronic and magnetic properties of NO molecule on modified Ti2CO2 was explored using density functional theory (DFT), including perfect, vacancy-defected, transition-metal (TM) doped Ti2CO2 substrates. The results indicated that TM-doping was more effective to improve the activity of Ti2CO2 than the introducing of O-vacancy. The large adsorption energies, short interaction distance, and high charge transfer suggested the adsorption of NO on doped Ti2CO2 were chemisorption. Hybridization between the 3d-orbital of TM-dopants and NO molecule play a key role to enhance the stability of NO molecule. It is hoped that these results could provide novel information to design MXene-based sensors.
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