Nitrogen-doped graphene as an excellent candidate for selective gas sensing  

作　　者：MA CongCong SHAO XiaoHong CAO DaPeng 

机构地区：[1]Division of Molecular and Materials Simulation,State Key Laboratory of Organic-Inorganic Composites,Beijing University of Chemical Technology [2]College of Science,Beijing University of Chemical Technology

出　　处：《Science China Chemistry》2014年第6期911-917,共7页中国科学（化学英文版）

基　　金：supported by the National Basic Research Program of China(2011CB706900);the National Natural Science Foundation of China(91334203,21274011,21121064);the National High-Tech Research&Development Program of China(2013AA031901);the National Scientific Research Funding(ZZ1304);the Outstanding Talents Plans from BUCT

摘　　要：The toxic gases,such as CO and NO,are highly dangerous to human health and even cause the death of person and animals in a tiny amount.Therefore,it is very necessary to develop the toxic gas sensors that can instantly monitor these gases.In this work,we have used the first-principles calculations to investigate adsorption of gases on defective graphene nanosheets to seek a suitable material for CO sensing.Result indicates that the vancancy graphene can not selectivly sense CO from air,because O2 in air would disturb the sensing signals of graphene for CO,while the nitrogen-doped graphene is an excellent candidate for selectivly sensing CO from air,because only CO can be chemisorbed on the pyridinic-like N-doped graphene accompanying with a large charge transfer,which can serve as a useful electronic signal for CO sensing.Even in the environment with NO,the N-doped graphene can also detect CO selectively.Therefore,the N-doped graphene is an excellent material for selectively sensing CO,which provides useful information for the design and fabrication of the CO sensors.The toxic gases,such as CO and NO,are highly dangerous to human health and even cause the death of person and animals in a tiny amount.Therefore,it is very necessary to develop the toxic gas sensors that can instantly monitor these gases.In this work,we have used the first-principles calculations to investigate adsorption of gases on defective graphene nanosheets to seek a suitable material for CO sensing.Result indicates that the vancancy graphene can not selectivly sense CO from air,because O2 in air would disturb the sensing signals of graphene for CO,while the nitrogen-doped graphene is an excellent candidate for selectivly sensing CO from air,because only CO can be chemisorbed on the pyridinic-like N-doped graphene accompanying with a large charge transfer,which can serve as a useful electronic signal for CO sensing.Even in the environment with NO,the N-doped graphene can also detect CO selectively.Therefore,the N-doped graphene is an excellent material for selectively sensing CO,which provides useful information for the design and fabrication of the CO sensors.

关 键 词：first-principles calculation sensor design CHEMISORPTION charge transfer 

分 类 号：TQ127.11[化学工程—无机化工] TP212.2[自动化与计算机技术—检测技术与自动化装置]