First-principles study of boron, carbon and nitrogen adsorption on WC(1 0 0) surface

Applied Surface Science

Volumn 258, Issue 10, 2012, Pages 4581-4587

  Bi, Kai ^a,b   Liu, Jun ^a   Dai, Qixun ^a  

^a JIANGSU UNIVERSITY   (China)

^b ZHENJIANG WATERCRAFT COLLEGE   (China)

Author keywords

Adsorption energy; Density of states; First principles; Mulliken population

Indexed keywords

ATOMS; BORON; CARBON; DENSITY FUNCTIONAL THEORY; NITROGEN;

ADSORPTION ENERGIES; ADSORPTION STRUCTURES; CHEMICAL ADSORPTION; DENSITY OF STATE; FIRST PRINCIPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES STUDY; MULLIKEN POPULATIONS;

GAS ADSORPTION;

EID: 84862783974     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2012.01.033     Document Type: Article

References (33)

1. 2 N Phys. Rev. B 39 1989 1760 1765
2. 2 N Phys. Rev. B 53 1996 14161 14170
3. 2 N Appl. Phys. Lett. 78 2001 1385 1387
4. 2 N Phys. Rev. B 64 2001 094108
5. 2 N compared to diamond Phys. Rev. Lett. 93 2004 195504
6. P.H. Mayrhofer, C. Mitterer, L. Hultman, and H. Clemens Microstructural design of hard coatings Prog. Mater. Sci. 51 2006 1032 1114
7. S. Veprek, and M.G.J. Veprek-Heijman Industrial applications of superhard nanocomposite coatings Surf. Coat. Technol. 202 2008 5063 5073
8. A.D. Pogrebnjak, A.P. Shpak, N.A. Azarenkov, and V.M. Beresnev Structures and properties of hard and superhard nanocomposite coatings Phys. Usp. 52 2009 29 54
9. W.J. Pan, J. Sun, H. Ling, N. Xu, Z.F. Ying, and J.D. Wu Preparation of thin films of carbon-based compounds Appl. Surf. Sci. 218 2003 297 304
10. C. Kimura, K. Okada, S. Funakawa, S. Sakata, and T. Sugino Electron affinity and field emission characteristics of boron carbon nitride film Diamond Relat. Mater. 14 2005 719 723
11. F. Zhou, K. Adachi, and K. Kato Comparisons of tribological property of a-C, a-CNx and BCN coatings sliding against SiC balls in wate Surf. Coat. Technol. 200 2006 4471 4478
12. Y. Shimada, K. Chikamatsu, C. Kimura, H. Aoki, and T. Sugino Effect of plasma treatment on interface property of BCN/GaN structure Appl. Surf. Sci. 253 2006 1459 1463
13. X.M. Yang, X.M. Wu, L.J. Zhuge, and F. Zhou Influence of assisted ion energy on surface roughness and mechanical properties of boron carbon nitride films synthesized by DIBSD Appl. Surf. Sci. 255 2009 4279 4282
14. M.A. Mannan, Y. Baba, T. Kida, M. Nagano, I. Shimoyama, N. Hirao, and H. Noguchi Orientation of B-C-N hybrid films deposited on Ni (1 1 1) and polycrystalline Ti substrates explored by X-ray absorption spectroscopy Thin Solid Films 519 2011 1780 1786
15. R. Weissenbacher, and R. Haubner Deposition of B, C, N coatings on WC-Co substrates - analytical problems indicating c-BN formation Int. J. Refract. Met. Hard Mater. 24 2006 374 379
16. K. Yamamoto, H. Ito, and S. Kujime Nano-multilayered CrN/BCN coating for anti-wear and low friction applications Surf. Coat. Technol. 201 2007 5244 5248
17. ML /WC(0 0 0 1) surface Appl. Surf. Sci. 256 2010 7400 7405
18. D.V. Esposito, and J.G. Chen Monolayer platinum supported on tungsten carbides as low-cost electrocatalysts: opportunities and limitations Energy Environ. Sci. 4 2011 3900 3912
19. D.A. Hansgen, D.G. Vlachos, and J.G. Chen Ammonia decomposition activity on monolayer Ni supported on Ru, Pt and WC substrates Surf. Sci. 605 2011 2055 2060
20. M. Segall, P. Lindan, M. Probert, C. Pickard, P. Hasnip, S. Clark, and M. Payne First-principles simulation: ideas, illustrations and the CASTEP code J. Phys.: Condens. Matter 14 2002 2717 2744
21. P. Honhenberg, and W. Kohn Inhomogeneous electron gas Phys. Rev. 136 1964 B864 B871
22. W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys. Rev. 140 1965 A1133 A1138
23. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 1992 6671 6687
24. J.P. Perdew, and Y. Wang Pair-distribution function and its coupling-constant average for the spin-polarized electron gas Phys. Rev. B 46 1992 12947 12954
25. D. Vanderbilt Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 41 1990 7892 7895
26. T.H. Fischer, and J. Almlof General methods for geometry and wave function optimization J. Phys. Chem. 96 1992 9768 9774
27. A.S. Kurlov, and A.I. Gusev Phase equilibria in the W-C system and tungsten carbides Russ. Chem. Rev. 75 2006 617 636
28. D.J. Siegel, L.G. Hector, and J.B. Adams Jr. Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC Surf. Sci. 498 2002 321 336
29. Y.F. Li, Y.M. Gao, B. Xiao, T. Min, Z.J. Fan, S.Q. Ma, and D.W. Yi Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs Comput. Mater. Sci. 50 2011 939 948
30. K. Rapcewicz, B. Chen, B. Yakobson, and J. Bernholc Consistent methodology for calculating surface and interface energies Phys. Rev. B 57 1998 7281 7291
31. 3 Phys. Rev. B 61 2000 16883 16889
32. R.C. Weast CRC Handbook of Chemistry and Physics 67th ed. 1986 CRC Press Boca Raton, FL
33. Y. Zhong, H. Zhu, L.L. Shaw, and R. Ramprasad The equilibrium morphology of WC particles - a combined ab initio and experimental study Acta Mater. 59 2011 3748 3757