Hydrogen interaction with carbon nanostructures

Timo Vehviläinen

Hydrogen interaction with carbon nanostructures

Julkaisun otsikon käännös: Hiilen nanorakenteiden ja vedyn välinen vuorovaikutus

Timo Vehviläinen

Teknillisen fysiikan laitos

Tutkimustuotos: Doctoral Thesis › Collection of Articles

Abstrakti

Uusien hiilen nanomateriaalien kuten grafeenin ja 3-dimensioisten fullereenipolymeerien syntetisointi on herättänyt tiedepiireissä paljon kiinnostusta, koska oletetaan, että näillä materiaaleilla on monia käytännön sovelluksia. Monet tärkeät kysymykset liittyen näiden materiaalien syntetisointiin sekä nanorakenteiden vuorovaikutuksiin niihin adsorboituneiden hiukkasten kanssa ovat kuitenkin vielä vastaamatta. Tämä väitöskirja esittelee menetelmät ja tulokset useiden erilaisten hiilen nanorakenteiden simulaatioista: 0-dimensioisista fullereeneistä 3-dimensioisiin huokoisiin hiilirakenteisiin. Työssä on käytetty monen mittakaavan simulaatioita jotta on pystytty mallintamaan ilmiöitä mahdollisimman laajalla aikaskaalalla. Nämä simulaatiot yhdistävät tiheysfunktionaaliteoriaan perustuvia laskuja, klassista molekyylidynamiikkaa ja Monte Carlo menetelmiin perustuvia simulaatiomalleja. Väitöstyön painopiste on rakenteissa joilla voi tulevaisuudessa olla käänteentekeviä sovelluksia ja joihin tiedepiirit kohdistavat suuria odotuksia. Hiilimateriaalien ominaisuuksien muokkaaminen hydraamalla on viime aikoina saanut paljon huomiota. Hydrauksella on pyritty joko muokkaamaan elektronisia ominaisuuksia tai käyttämään hiilimateriaalia vedyn varastointiin. Molemmissa tapauksissa syvällinen ymmärrys vedyn ja hiilirakenteen välisestä vuorovaikutuksesta on välttämätöntä. Tässä väitöskirjassa on tarkasteltu erityisesti vedyn vuorovaikutusta hiilen nanomateriaalien kanssa ja tutkittu kuinka vety muokkaa näiden materiaalien ominaisuuksia. Vedyn kinetiikka hiilen nanorakenteissa on myös yksi väitöksen tutkimuskohteista. Tämän väitöskirjan tulokset selventävät vedyn adsoptio/desorptio kinetiikkaa hiilen nanorakenteissa ja kuinka vetyä voidaan käyttää näiden materiaalien elektronisten ominaisuuksien muokkaamiseen. Lisäksi, väitöskirja esittelee useita uusia nanorakenteita joilla on mielenkiintoisia ominaisuuksia ja joita voidaan mahdollisesti käyttää monissa sovelluksissa.

Julkaisun otsikon käännös	Hiilen nanorakenteiden ja vedyn välinen vuorovaikutus
Alkuperäiskieli	Englanti
Pätevyys	Tohtorintutkinto
Myöntävä instituutio	Aalto-yliopisto
Valvoja/neuvonantaja	Nieminen, Risto, Vastuuprofessori Ganchenkova, Maria, Ohjaaja
Kustantaja	Aalto University
Painoksen ISBN	978-952-60-4469-9
Sähköinen ISBN	978-952-60-4470-5
Tila	Julkaistu - 2012
OKM-julkaisutyyppi	G5 Artikkeliväitöskirja

Tutkimusalat

hiili
vety
fullereeni
nanoputki
vuorovaikutus
tiheysfunktionaaliteoria

Pääsy asiakirjaan

http://urn.fi/URN:ISBN:978-952-60-4470-5

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@phdthesis{ae438d1f72af48358bcde9203c2447eb,

title = "Hydrogen interaction with carbon nanostructures",

abstract = "The synthesis of various new carbon nanomaterials, such as graphene and three dimensional fullerene solids has created much interest in scientific community, since it is assumed that these novel structures have many potential applications in the field of materials science. However, many important questions are still unanswered, varying from synthesis to interaction between adsorbents and carbon substrate. This thesis presents methods and results for simulations of a wide variety of carbon nanostructures of different dimensionalities: from zero dimensional fullerenes to three dimensional porous carbon structures. In order to simulate a wide range of different time scales, multiscale simulations, which combine ab initio density-functional theory calculations, classical molecular dynamics and the kinetic Monte Carlo method are performed. The focus of the thesis is on the structures which could have revolutionary applications in the future and to which the materials science community has built up great expectations. Functionalization of carbon materials via hydrogenation has recently attracted a lot of attention. Two main mainstream topics are: to modify electronic properties and/or to use the structure for hydrogen storage. For both of these, a profound knowledge of hydrogen interaction with the carbon structures is indispensable to be able to control the material properties. In this thesis, special attention has been paid to hydrogen interaction with carbon nanostructures and how hydrogen modifies the properties of these materials. Also, kinetic behaviour of hydrogen on the studied structures are investigated. The results presented in this thesis clarify hydrogen adsorption/desorption energetics on various carbon nanostructures and how hydrogen can be used as a tool to nano-engineer the electronic properties. In addition, several new carbon nanostructures found in our studies are presented. These novel structures have interesting properties and could be suitable for many applications.",

keywords = "carbon, hydrogen, fullerene, nanotube, interaction, density functional theory, hiili, vety, fullereeni, nanoputki, vuorovaikutus, tiheysfunktionaaliteoria, carbon, hydrogen, fullerene, nanotube, interaction, density functional theory",

author = "Timo Vehvil{\"a}inen",

year = "2012",

language = "English",

isbn = "978-952-60-4469-9",

series = "Aalto University publication series DOCTORAL DISSERTATIONS",

publisher = "Aalto University",

number = "5",

address = "Finland",

school = "Aalto University",

}

TY - BOOK

T1 - Hydrogen interaction with carbon nanostructures

AU - Vehviläinen, Timo

PY - 2012

Y1 - 2012

N2 - The synthesis of various new carbon nanomaterials, such as graphene and three dimensional fullerene solids has created much interest in scientific community, since it is assumed that these novel structures have many potential applications in the field of materials science. However, many important questions are still unanswered, varying from synthesis to interaction between adsorbents and carbon substrate. This thesis presents methods and results for simulations of a wide variety of carbon nanostructures of different dimensionalities: from zero dimensional fullerenes to three dimensional porous carbon structures. In order to simulate a wide range of different time scales, multiscale simulations, which combine ab initio density-functional theory calculations, classical molecular dynamics and the kinetic Monte Carlo method are performed. The focus of the thesis is on the structures which could have revolutionary applications in the future and to which the materials science community has built up great expectations. Functionalization of carbon materials via hydrogenation has recently attracted a lot of attention. Two main mainstream topics are: to modify electronic properties and/or to use the structure for hydrogen storage. For both of these, a profound knowledge of hydrogen interaction with the carbon structures is indispensable to be able to control the material properties. In this thesis, special attention has been paid to hydrogen interaction with carbon nanostructures and how hydrogen modifies the properties of these materials. Also, kinetic behaviour of hydrogen on the studied structures are investigated. The results presented in this thesis clarify hydrogen adsorption/desorption energetics on various carbon nanostructures and how hydrogen can be used as a tool to nano-engineer the electronic properties. In addition, several new carbon nanostructures found in our studies are presented. These novel structures have interesting properties and could be suitable for many applications.

AB - The synthesis of various new carbon nanomaterials, such as graphene and three dimensional fullerene solids has created much interest in scientific community, since it is assumed that these novel structures have many potential applications in the field of materials science. However, many important questions are still unanswered, varying from synthesis to interaction between adsorbents and carbon substrate. This thesis presents methods and results for simulations of a wide variety of carbon nanostructures of different dimensionalities: from zero dimensional fullerenes to three dimensional porous carbon structures. In order to simulate a wide range of different time scales, multiscale simulations, which combine ab initio density-functional theory calculations, classical molecular dynamics and the kinetic Monte Carlo method are performed. The focus of the thesis is on the structures which could have revolutionary applications in the future and to which the materials science community has built up great expectations. Functionalization of carbon materials via hydrogenation has recently attracted a lot of attention. Two main mainstream topics are: to modify electronic properties and/or to use the structure for hydrogen storage. For both of these, a profound knowledge of hydrogen interaction with the carbon structures is indispensable to be able to control the material properties. In this thesis, special attention has been paid to hydrogen interaction with carbon nanostructures and how hydrogen modifies the properties of these materials. Also, kinetic behaviour of hydrogen on the studied structures are investigated. The results presented in this thesis clarify hydrogen adsorption/desorption energetics on various carbon nanostructures and how hydrogen can be used as a tool to nano-engineer the electronic properties. In addition, several new carbon nanostructures found in our studies are presented. These novel structures have interesting properties and could be suitable for many applications.

KW - carbon

KW - hydrogen

KW - fullerene

KW - nanotube

KW - interaction

KW - density functional theory

KW - hiili

KW - vety

KW - fullereeni

KW - nanoputki

KW - vuorovaikutus

KW - tiheysfunktionaaliteoria

KW - carbon

KW - hydrogen

KW - fullerene

KW - nanotube

KW - interaction

KW - density functional theory

M3 - Doctoral Thesis

SN - 978-952-60-4469-9

T3 - Aalto University publication series DOCTORAL DISSERTATIONS

PB - Aalto University

ER -

Hydrogen interaction with carbon nanostructures

Abstrakti

Tutkimusalat

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