Adsorption of CO Molecules on Doped Graphene: A First-Principles Study
As a typical kinds of toxic gases,CO plays an important role in environmental monitoring,control of chemical processes,space missions,agricultural and medical applications.Graphene is considered a potential candidate of gases sensor,so the adsorption of CO molecules on various graphene,including pristine graphene,Nitrogen-doped graphene (N-doped graphene) and Aluminium-doped graphene (Al-doped graphene),are studied by using first-principles calculations.The optimal configurations,adsorption energies,charge transfer,and electronic properties including band structures,density of states and differential charge density are obtained.The adsorption energies of CO molecules on pristine graphene and N-doped graphene are -0.01 eV,and -0.03 eV,respectively.In comparison,the adsorption energy of CO on Al-doped graphene is much larger,-2.69 eV,which indicates that the Al-doped graphene is easier to adsorb CO molecule.Our results also show that there occurs a large amount of charge transfer between CO molecules and graphene sheet after the adsorption,which suggests Al-doped graphene is more sensitive to the adsorption of CO than pristine graphene and N-doped graphene.Therefore,the sensitivity of gases on graphene can be drastically improved by introducing the suitable dopants.
CO adsorption doped graphene first-principles study Fermi level
Weidong WANG Yuxiang ZHANG Cuili SHEN Yang CHAI
School of Electrical and Mechanical Engineering,Xidian University,Xi”an 710071,China;State Key Labor School of Electrical and Mechanical Engineering,Xidian University,Xi”an 710071,China Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong,China
国内会议
西安
英文
1-10
2016-09-01（万方平台首次上网日期，不代表论文的发表时间）