title: Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction.
abstract: Exploring and evaluating the potential applications of two-dimensional graphene is an increasingly hot topic in graphene research. In this paper, by studying the adsorption of NO, N(2)O, and NO(2) on pristine and silicon (Si)-doped graphene with density functional theory methods, we evaluated the possibility of using Si-doped graphene as a candidate to detect or reduce harmful nitrogen oxides. The results indicate that, while adsorption of the three molecules on pristine graphene is very weak, Si-doping enhances the interaction of these molecules with graphene sheet in various ways: (1) two NO molecules can be adsorbed on Si-doped graphene in a paired arrangement, while up to four NO(2) molecules attach to the doped graphene with an average adsorption energy of -0.329 eV; (2) the N(2)O molecule can be reduced easily to the N(2) molecule, leaving an O-atom on the Si-doped graphene. Moreover, we find that adsorption of NO and NO(2) leads to large changes in the electronic properties of Si-doped graphene. On the basis of these results, Si-doped graphene can be expected to be a good sensor for NO and NO(2) detection, as well as a metal-free catalyst for N(2)O reduction.
authors: Key Laboratory for Design and Synthesis of Functionalized Materials and Green Catalysis, School of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, People's Republic of China.
authors: Ying
authors: Y
authors: Chen
authors: Bo
authors: B
authors: Gao
authors: Jing-Xiang
authors: JX
authors: Zhao
authors: Qing-Hai
authors: QH
authors: Cai
authors: Hong-Gang
authors: HG
authors: Fu
mesh_terms: D000327:Adsorption; D002384:Catalysis; D055664:Electrochemical Techniques; D004583:Electrons; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D009569:Nitric Oxide / Q000032:analysis* / Q000737:chemistry; D009585:Nitrogen Dioxide / Q000032:analysis* / Q000737:chemistry; D010084:Oxidation-Reduction; D011789:Quantum Theory; D012825:Silicon / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D009569:Nitric Oxide; D006108:Graphite; D009585:Nitrogen Dioxide; D012825:Silicon