Oxidation of Pdn (n=1-5) clusters on single vacancy graphene: A first-principles study

Computational and Theoretical Chemistry

Volumn 1020, Issue , 2013, Pages 91-99

  Jia, Tian Tian ^a   Lu, Chun Hai ^b   Ding, Kai Ning ^a   Zhang, Yong Fan ^a   Chen, Wen Kai ^a  

^a FUZHOU UNIVERSITY   (China)

^b CHENGDU UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

DFT; Oxygen molecule; Pd cluster; Vacancy graphene

Indexed keywords

EID: 84882939338     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.07.029     Document Type: Article

References (50)

1. Novoselov K.S., Geim A.K., Morozov S.V., Jiang D., Zhang Y., Dubonos S.V., Grigorieva I.V., Firsov A.A. Electric field effect in atomically thin carbon films. Science 2004, 306:666-669.
2. Psofogiannakis G.M., Froudakis G.E. DFT study of the hydrogen spillover mechanism on Pt-doped graphite. J. Phys. Chem. C 2009, 113:14908-14915.
3. Denis P.A., Iribarne F. On the hydrogen addition to graphene. J. Mol. Struct. Theochem. 2009, 907:93-103.
4. Lu Y.-H., Zhou M., Zhang C., Feng Y.-P. Metal-embedded graphene: a possible catalyst with high activity. J. Phys. Chem. C 2009, 113:20156-20160.
5. Lim D.H., Wilcox J. DFT-based study on oxygen adsorption on defective graphene-supported Pt nanoparticles. J. Phys. Chem. C 2011, 115:22742-22747.
6. Song E.H., Wen Z., Jiang Q. CO catalytic oxidation on copper-embedded graphene. J. Phys. Chem. C 2011, 115:3678-3683.
7. Chi M., Zhao Y.-P. Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study. Comput. Mater. Sci. 2009, 46:1085-1090.
8. Schedin F., Geim A., Morozov S., Hill E., Blake P., Katsnelson M., Novoselov K. Detection of individual gas molecules adsorbed on graphene. Nat. Mater. 2007, 6:652-655.
9. Giovannetti G., Khomyakov P., Brocks G., Karpan V., van den Brink J., Kelly P. Doping graphene with metal contacts. Phys. Rev. Lett. 2008, 101:026803.
10. Sutter P., Sadowski J.T., Sutter E.A. Chemistry under cover: tuning metal-graphene interaction by reactive intercalation. J. Am. Chem. Soc. 2010, 132:8175-8179.
11. Hiebel F., Mallet P., Varchon F., Magaud L., Veuillen J. Graphene-substrate interaction on 6H-SiC (0001 [over-]): a scanning tunneling microscopy study. Phys. Rev. B 2008, 78:153412.
12. Zhang J., Xiong Z., Zhao X. Graphene-metal-oxide composites for the degradation of dyes under visible light irradiation. J. Mater. Chem. 2011, 21:3634-3640.
13. Zhou X., Huang X., Qi X., Wu S., Xue C., Boey F.Y., Yan Q., Chen P., Zhang H. In situ synthesis of metal nanoparticles on single-layer graphene oxide and reduced graphene oxide surfaces. J. Phys. Chem. C 2009, 113:10842-10846.
14. Grüneis A., Vyalikh D.V. Tunable hybridization between electronic states of graphene and a metal surface. Phys. Rev. B 2008, 77:193401.
15. Dima G., De Vooys A., Koper M. Electrocatalytic reduction of nitrate at low concentration on coinage and transition-metal electrodes in acid solutions. J. Electroanal. Chem. 2003, 554:15-23.
16. Palys B., Bukowska J., Jackowska K. SERS of 1,8-diaminonaphthalene on gold, silver and copper electrodes polymerisation and complexes formed with the electrode material. J. Electroanal. Chem. 1997, 428:19-24.
17. López-Corral I., Germán E.A., Juan A., Volpe M.A.A., Brizuela G.P. DFT study of hydrogen adsorption on palladium decorated graphene. J. Phys. Chem. C 2011, 115:4315-4323.
18. Yin W., Lin H.X., Zhang Y.F., Huang X., Chen W.K. Density functional theory study of IB metals bindings to perfect and N-doped graphene. Chin. J. Catal. 2012, 33:1578-1585.
19. Hu L.B., Hu X.R., Wu X.B., Du C.L., Dai Y.C., Deng J.B. Density functional calculation of transition metal adatom adsorption on graphene. Physica B 2010, 405:3337-3341.
20. Li Y.Z., Yu Y., Wang J.G., Song J., Li Q., Dong M.D., Liu C.J. CO oxidation over graphene supported palladium catalyst. Appl. Catal. B 2012, 125:189-196.
21. Sen D., Thapa R., Chattopadhyay K.K. Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: a first-principles study. Int. J. Hydrogen Energy 2013, 38:3041-3049.
22. Chen X., Wu G., Chen J., Chen X., Xie Z., Wang X. Synthesis of "clean" and well-dispersive Pd nanoparticles with excellent electrocatalytic property on graphene oxide. J. Am. Chem. Soc. 2011, 133:3693-3695.
23. Galvan D., Amarillas A.P., Núñez-González R., Mejía S., José-Yacamán M. Study of vacancies and Pd atom decoration on the electronic properties of bilayer graphene. J. Supercond. Novel Magn. 2010, 23:1543-1550.
24. 2 fuel cells. Abstr. Pap. Am. Chem. Soc. 2004, 49:681-682.
25. Xu Y., Getman R.B., Shelton W.A., Schneider W.F. A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics. Phys. Chem. Chem. Phys. 2008, 10:6009-6018.
26. n (n=1-7) clusters. J. Mol. Struct. Theochem. 2009, 910:14-19.
27. 2)(2) (M=Pd, Pt, Ag, Au). J. Phys. Chem. A 2001, 105:5812-5822.
28. Huber B., Häkkinen H., Landman U., Moseler M. Oxidation of small gas phase Pd clusters: a density functional study. Comput. Mater. Sci. 2006, 35:371-374.
29. Bertin V., Agacino E., López-Rendon R., Poulain E. The CO chemisorption on some active sites of Pd clusters: a DFT study. J. Mol. Struct. Theochem. 2006, 769:243-248.
30. Delley B. Hardness conserving semilocal pseudopotentials. Phys. Rev. B 2002, 66:155125.
31. Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 1992, 45:13244.
32. 2. J. Chem. Phys. 1969, 51:2282-2283.
33. Cabria I., Lopez M., Alonso J. Theoretical study of the transition from planar to three-dimensional structures of palladium clusters supported on graphene. Phys. Rev. B 2010, 81:035403.
34. 4 molecule. Acta. Phys. Chim. Sin. 2007, 23:1723-1727.
35. Kalita B., Deka R.C. Stability of small Pd (n=1-7) clusters on the basis of structural and electronic properties: a density functional approach. J. Chem. Phys. 2007, 127:244306.
36. Suarez-Martinez I., Felten A., Pireaux J.J., Bittencourt C., Ewels C.P. Transition metal deposition on graphene and carbon nanotubes. J. Nanosci. Nanotechnol. 2009, 9:6171-6175.
37. n (n=1-4) clusters. J. Phys. Chem. A 2000, 104:8089-8096.
38. n clusters adsorbed on graphene studied by first-principles calculations. Phys. Rev. B 2009, 80:085417.
39. Fampiou I., Ramasubramaniam A. Binding of Pt nanoclusters to point defects in graphene: adsorption, morphology, and electronic structure. J. Phys. Chem. C 2012, 116:6543-6555.
40. Imbihl R., Demuth J. Adsorption of oxygen on a Pd (111) surface studied by high resolution electron energy loss spectroscopy (EELS). Surf. Sci. 1986, 173:395-410.
41. 2 (110): adsorption on the stoichiometric surface. J. Phys. Chem. C 2012, 116:3105-3111.
42. Wang Z.X., Jia X.F., Tian F.H., Chen S.G. Oxygen atom adsorption and diffusion on Pd low-index surfaces and (311) stepped surface. Chin. J. Chem. 2004, 22:152-158.
43. Guo X., Yates J.T. Dependence of effective desorption kinetic parameters on surface coverage and adsorption temperature: CO on Pd (111). J. Chem. Phys. 1989, 90:6761.
44. Li T., Balbuena P.B. Computational studies of the interactions of oxygen with platinum clusters. J. Phys. Chem. B 2001, 105:9943-9952.
45. 2 on Pt (111). Phys. Rev. Lett. 1990, 65:2426-2429.
46. Todorova M., Reuter K., Scheffler M. Oxygen overlayers on Pd (111) studied by density functional theory. J. Phys. Chem. B 2004, 108:14477-14483.
47. Eichler A., Mittendorfer F., Hafner J. Precursor-mediated adsorption of oxygen on the (111) surfaces of platinum-group metals. Phys. Rev. B 2000, 62:4744.
48. von Gynz-Rekowski F., Ganteför G., Kim Y.D. Interaction of Pd cluster anions (Pdn-, n<11) with oxygen. Eur. Phys. J. D. 2007, 43:81-84.
49. Tang Y., Yang Z., Dai X. A theoretical simulation on the catalytic oxidation of CO on Pt/graphene. Phys. Chem. Chem. Phys. 2012, 14:16566-16572.
50. 3. J. Catal. 2007, 247:339-355.