Mo掺杂二维VS_(2)吸附有毒气体的理论研究  

Theoretical research of toxic gases adsorbed by Mo-doped two-dimensional VS_(2) structure

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作  者:王雪冰 唐春梅[1,2,3] 谢梓涵 俞瑞 严杰 蒋承乐[1] Wang Xue-Bing;Tang Chun-Mei;Xie Zi-Han;Yu Rui;Yan Jie;Jiang Cheng-Le(College of Mechanics and Engineering Sciences,Hohai University,Nanjing 210098,China;Key Laboratory of Coastal Disaster and Protection,Ministry of Education,Hohai University,Nanjing 210098,China;National Laboratory of Solid State Microstructures,Nanjing University,Nanjing 210093,China)

机构地区:[1]河海大学力学与工程科学学院,南京210098 [2]河海大学,海岸灾害及防护教育部重点实验室,南京210098 [3]南京大学,固体微结构物理国家重点实验室,南京210093

出  处:《物理学报》2024年第1期131-139,共9页Acta Physica Sinica

基  金:南京大学国家微结构重点实验室开放课题(批准号:M35036);河海大学海岸灾害及防护教育部重点实验室(批准号:202214)资助的课题。

摘  要:NO_(2)、NH_(3)、芥子气和沙林是具有代表性的化学毒剂,它们扩散快毒性强,因此实现学术界和工业界对它们的快速检测极为重要.本文使用密度泛函理论研究发现过渡金属Mo原子可以稳定掺杂在二维VS_(2)结构中的S空位上,且掺杂结构与NO_(2)、NH_(3)、沙林和芥子气之间具有较强的相互作用,进一步影响VS_(2)对NO_(2)、NH_(3)、沙林和芥子气的气敏性.本文通过吸附能、吸附距离、Mulliken电荷,差分电荷密度,能带图与态密度分析等进一步揭示了影响机理,并依据电导率、能带等计算结果对4种气体进行区分.因此Mo原子掺杂的VS_(2)结构可以有效吸附有毒气体,该研究可以为实验研究者提供充足的理论依据.As is well known,the leakage of four toxic gases,NO_2,NH_3,mustard gas and sarin greatly threaten the environment and human health.Among of them,mustard gas and sarin are two serious chemical and biological weapons agents,and exposure to a small amount can cause skin burns and immediate death.NO_(2) and NH_(3) are two common toxic pollutants produced by automobile exhaust,coal combustion and petrochemical industry.The presence of trace amounts of NO_(2) and NH_(3) gas in human tissues can cause serious respiratory diseases and damage human brain and other systems.Thus,it is very important to realize the rapid detection of NO_2,NH_3,mustard gas and sarin in academia and industry.In this study,we use density functional theory to investigate the ability of a transition metal Mo doped two-dimensional VS_(2) structure to detect the four representative toxic gases.The results reveal that Mo atom doping has a significant effect on the stability and gas-sensitivity of the VS_(2) structure.The Mo atom can be successfully doped on the S-vacancy in the two-dimensional VS_(2) structure.Compared with the undoped structure VS_2,the doped structure Mo-VS_(2) has strong interaction with NO_2,NH_3,sarin,and mustard gas,realizing effective adsorption of them.The presence of Mo atom in the VS_(2) lattice changes the electronic structure of VS_2,also modifies its band gap and density of states.The interaction between the Mo-VS_(2) structure and the target analytes depends strongly on the nature of the gas molecule.The binding energy values for NO_2,NH_3,mustard gas,and sarin on the Mo-VS_(2) are significantly higher than those on the pristine VS_2,indicating stronger interaction between the Mo-VS_(2) structure and these gases.Our calculations show that the Mo atom in VS_(2) changes its electrical resistance after being exposed to the gases,which can be used to distinguish different gases.Moreover,differences in charge redistribution within the MoVS_(2) structure upon being exposed to different gases can be used to explain their diff

关 键 词:VS_(2) 密度泛函 掺杂 气敏机理 

分 类 号:X831[环境科学与工程—环境工程] O647.3[理学—物理化学]

 

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