Chemical and physical adsorption of a H2O molecule on a metal doped Zr (0001) surface
Source abstract
Abstract
Abstract Chemical and physical adsorption of a H 2 O molecule on a Zr (0 0 0 1) surface is studied by first principle calculations. A surface zirconium atom is substituted by a metal element atom in the 4th and 5th period of the periodic table to investigate the doping effect on the water adsorption. Doping elements Ge, Sn, Sb, Zn, Ga, Ru, Rh, Pd, Ag, Cr, Mn, Fe, Co, Ni, Cu, Nb, and Mo can increase the oxidation resistance. This strategy can be used to design high oxidation resistance cladding material for light water reactor.
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Research context
OpenAlex topics: Nuclear Materials and Properties · Catalytic Processes in Materials Science · Advanced Chemical Physics Studies
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References (34)
Show source-provided references
1. Northwood · Mater. Des. · 1985 · 6 · 5810.1016/0261-3069(85)90165-7 ↗
2. Cox · J. Nucl. Mater. · 2005 · 336 · 33110.1016/j.jnucmat.2004.09.029 ↗
3. Banerjee · 2001 · 6287
4. Nielsen · 2000
5. Fukushima Nuclear Accident Analysis Report. Tokyo Electric Power Company, Inc., 2012.
6. Azevedo · Eng. Fail. Anal. · 2011 · 18 · 194310.1016/j.engfailanal.2011.06.010 ↗
7. Hallstadius · Prog. Nucl. Energy · 2012 · 57 · 7110.1016/j.pnucene.2011.10.008 ↗
8. Kim · Nucl. Eng. Des. · 2013 · 263 · 59
9. Duriez · J. Nucl. Mater. · 2008 · 380 · 3010.1016/j.jnucmat.2008.07.002 ↗
10. Song · Nucl. Eng. Technol. · 2008 · 40 · 2110.5516/NET.2008.40.1.021 ↗
11. Sabol · 198910.1520/STP18868S ↗
12. Ballinger · J. Nucl. Mater. · 1976 · 62 · 21310.1016/0022-3115(76)90017-9 ↗
13. Biederman · J. Nucl. Mater. · 1981 · 97 · 26510.1016/0022-3115(81)90474-8 ↗
14. Blank · J. Nucl. Mater. · 1992 · 188 · 27310.1016/0022-3115(92)90484-3 ↗
15. Berger · Nucl. Instrum. Methods Phys. Res. Sec. B: Beam Int. Mater. Atoms · 2003 · 210 · 51910.1016/S0168-583X(03)01089-9 ↗
16. Bai · Nucl. Instrum. Methods Phys. Res. Sec. B: Beam Int. Mater. Atoms · 2004 · 217 · 29310.1016/j.nimb.2003.10.015 ↗
17. Park · J. Nucl. Mater. · 2012 · 420 · 3910.1016/j.jnucmat.2011.09.014 ↗
18. Henderson · Surf. Sci. Rep. · 2002 · 46 · 110.1016/S0167-5729(01)00020-6 ↗
19. Fu · Appl. Surf. Sci. · 2009 · 255 · 934810.1016/j.apsusc.2009.07.034 ↗
20. Wang · J. Nucl. Mater. · 2012 · 424 · 5110.1016/j.jnucmat.2012.02.007 ↗
21. Vitos · Surf. Sci. · 1998 · 411 · 18610.1016/S0039-6028(98)00363-X ↗
22. Li · Surf. Sci. · 1997 · 370 · 9710.1016/S0039-6028(96)00955-7 ↗
23. Stojilovic · Prog. Surf. Sci. · 2005 · 78 · 10110.1016/j.progsurf.2005.07.001 ↗
24. Stojilovic · Appl. Surf. Sci. · 2006 · 252 · 583910.1016/j.apsusc.2005.08.006 ↗
25. Li · Surf. Sci. · 1997 · 384 · 7010.1016/S0039-6028(97)00159-3 ↗
26. Kresse · J. Phys. Rev. B · 1996 · 54 · 1116910.1103/PhysRevB.54.11169 ↗
27. Kresse · Phys. Rev. B · 1999 · 59 · 175810.1103/PhysRevB.59.1758 ↗
28. Perdew · Phys. Rev. Lett. · 1996 · 77 · 386510.1103/PhysRevLett.77.3865 ↗
29. Monkhorst · Phys. Rev. B · 1976 · 13 · 518810.1103/PhysRevB.13.5188 ↗
30. Jónsson · 1998 · vol. 385
31. Henkelman · J. Chem. Phys. · 2000 · 113 · 990110.1063/1.1329672 ↗
32. Henkelman · J. Chem. Phys. · 2000 · 113 · 997810.1063/1.1323224 ↗
33. Olinger · High Temp.-High Press. · 1973 · 5 · 123
34. Glazoff · J. Nucl. Mater. · 2014 · 444 · 6510.1016/j.jnucmat.2013.09.038 ↗