Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube-中国期刊网

摘要 AdsorptionofhydrogenmoleculesonanNi-doped(8,0)single-walledcarbonnanotube(SWNT)isinvestigatedbyusingfirst-principlesdensityfunctionalcalculations.TheresultshowsthatasingleNiatomadsorbedonthebridgesiteofthetubecouldcannotdissociatetheH2,howeveritcanchemisorbthreeH2atmost,withtheaveragebindingenergyperH2suitableforthehydrogenstorageattheroomtemperature.MoreH2wouldphysisorbaroundanNiatomweakly.AsfortheSWNTwithanNidimeradsorbed,wefindthatwhentheH2approachestheNi-Nibond,itdissociateswithoutovercominganybarrierandmakesbondswithNiatom.

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Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube

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Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube

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