FIRST-PRINCIPLES STUDY OF Ti-CATALYZED HYDROGEN ADSORPTION O(3)

4.Conclusions

Inconclusion,theadsorptionbehaviorsofH2intheTi-dopedLiB(001)arestudiedusingDFT.ItisfoundthattheadsorptionofH2isgreatlyenhancedbydopingTiintoLiB(001).ThedopedTivariestheelectronicstructuresofthesurfaceLi,Batoms.IntheTi/LiB(001)system,thehighcovalentinteractionexistsforB–Tiatoms,whiletheTi–Hbondhasanionicnature.AfteroneandmoreH2areadsorbedonthesurface,theEadoftheeH2Tn@Ti/LiB(001)systemisaroundà0:22eV/H2toà0:31eV/H2.Itissuggestiveofweakchemisorption,notsimplephysisorption.ThenatureofthebondingbetweenTi,BandH2isduetotheH1s,Ti4sandB2sorbital1350065-9

W.Zhangetal.

hybridizationandthepolarizationofH2.Inaddition,Ti-3dorbitalishybridizedstronglywithB-2porbital,resultinginmorestableTi/LiB(001)system.ThehybridizationactionmainlyoccurredbetweentheH1sandTi4sandB2sorbitalintheH2@Ti/LiB(001)systems.Thisisalsodemonstratedbytheelectrondensitydistribution.ItisfoundthatthesystemcanadsorbuptofourH2atambienttem-peratureandpressure.Therefore,theTi-dopedLiB(001)wouldbeapromisinghydrogenstoragematerial.

Acknowledgment

ThisworkwassupportedbytheNaturalScienceFoundationofShandongProvince(Y2007F67)andtheNationalNaturalScienceFoundationofChina(GrantNo.10974117).

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