title: Enhanced role of Al or Ga-doped graphene on the adsorption and dissociation of N2O under electric field.
abstract: To find an effective strategy for the capture and decomposition of nitrous oxide (N(2)O) is very important in order to protect the ozone layer and control the effects of global warming. Based on first-principles calculations, such a strategy is proposed by the systemic study of N(2)O interaction with pristine and Al (or Ga)-doped graphene, and N(2)O dissociation on the surface of Al (or Ga)-doped graphene in an applied electric field. The calculated adsorption energy value shows the N(2)O molecule more firmly adsorbs on the surface of Al (or Ga)-doped graphene than that of pristine graphene, deriving from a stronger covalent bond between the N(2)O molecule and the Al (or Ga) atom. Furthermore, our study suggests that N(2)O molecules can be easily decomposed to N(2) and O(2) with the appropriate electric field, which reveals that Al-doped graphene may be a new candidate for control of N(2)O.
authors.affiliation: Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, PR China.
authors.forename: Yong-an
authors.initials: YA
authors.lastname: Lv
authors.forename: Gui-lin
authors.initials: GL
authors.lastname: Zhuang
authors.forename: Jian-guo
authors.initials: JG
authors.lastname: Wang
authors.forename: Ya-bo
authors.initials: YB
authors.lastname: Jia
authors.forename: Qin
authors.initials: Q
authors.lastname: Xie
mesh_terms: D000327:Adsorption; D000535:Aluminum / Q000737:chemistry*; D002384:Catalysis; D005708:Gallium / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D009609:Nitrous Oxide / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D006108:Graphite; D005708:Gallium; D000535:Aluminum; D009609:Nitrous Oxide