Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study
We computationally investigate the hydrogen storage properties of calcium-decorated C 48 B 12 boron-carbon heterofullerene molecules, and compare them to C 60 (all-carbon) fullerene decorated with calcium. We employ density functional theory (DFT) on the lowest energy configurations of C 48 B 12 mol...
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| Published in | Journal of materials chemistry. A, Materials for energy and sustainability Vol. 3; no. 15; pp. 771 - 7714 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
01.03.2015
|
| Subjects | |
| Online Access | Get full text |
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| Abstract | We computationally investigate the hydrogen storage properties of calcium-decorated C
48
B
12
boron-carbon heterofullerene molecules, and compare them to C
60
(all-carbon) fullerene decorated with calcium. We employ density functional theory (DFT) on the lowest energy configurations of C
48
B
12
molecules and find that these molecules have the following properties. (1) The most stable C
48
B
12
isomers have an electron affinity that is 0.93-1.04 eV higher than their carbon only counterpart. (2) The binding of a Ca atom to C
48
B
12
is ∼2.2 eV stronger than its binding to C
60
. (3) Unlike C
60
Ca
x
,
x
= 1-6, C
48
B
12
Ca
x
is stable with respect to decomposition into the fullerene molecules and Ca bulk metal. (4) C
48
B
12
Ca
x
binds up to six hydrogen molecules per metal center, leading to a gravimetric density of up to 7.1 weight percent (wt%). The hydrogen binding energies of up to ∼0.24 eV open a prospect of hydrogen storage at ambient temperature.
Using first principles calculations we predicted new molecular based hydrogen storage systems, which are composed of abundant elements, with interesting thermodynamics. |
|---|---|
| AbstractList | We computationally investigate the hydrogen storage properties of calcium-decorated C
48
B
12
boron-carbon heterofullerene molecules, and compare them to C
60
(all-carbon) fullerene decorated with calcium. We employ density functional theory (DFT) on the lowest energy configurations of C
48
B
12
molecules and find that these molecules have the following properties. (1) The most stable C
48
B
12
isomers have an electron affinity that is 0.93-1.04 eV higher than their carbon only counterpart. (2) The binding of a Ca atom to C
48
B
12
is ∼2.2 eV stronger than its binding to C
60
. (3) Unlike C
60
Ca
x
,
x
= 1-6, C
48
B
12
Ca
x
is stable with respect to decomposition into the fullerene molecules and Ca bulk metal. (4) C
48
B
12
Ca
x
binds up to six hydrogen molecules per metal center, leading to a gravimetric density of up to 7.1 weight percent (wt%). The hydrogen binding energies of up to ∼0.24 eV open a prospect of hydrogen storage at ambient temperature.
Using first principles calculations we predicted new molecular based hydrogen storage systems, which are composed of abundant elements, with interesting thermodynamics. We computationally investigate the hydrogen storage properties of calcium-decorated C sub(48)B sub(12) boron-carbon heterofullerene molecules, and compare them to C sub(60) (all-carbon) fullerene decorated with calcium. We employ density functional theory (DFT) on the lowest energy configurations of C sub(48)B sub(12) molecules and find that these molecules have the following properties. (1) The most stable C sub(48)B sub(12) isomers have an electron affinity that is 0.93-1.04 eV higher than their carbon only counterpart. (2) The binding of a Ca atom to C sub(48)B sub(12) is similar to 2.2 eV stronger than its binding to C sub(60). (3) Unlike C sub(60)Ca sub(x), x= 1-6, C sub(48)B sub(12)Ca sub(x) is stable with respect to decomposition into the fullerene molecules and Ca bulk metal. (4) C sub(48)B sub(12)Ca sub(x) binds up to six hydrogen molecules per metal center, leading to a gravimetric density of up to 7.1 weight percent (wt%). The hydrogen binding energies of up to similar to 0.24 eV open a prospect of hydrogen storage at ambient temperature. We computationally investigate the hydrogen storage properties of calcium-decorated C 48 B 12 boron-carbon heterofullerene molecules, and compare them to C 60 (all-carbon) fullerene decorated with calcium. We employ density functional theory (DFT) on the lowest energy configurations of C 48 B 12 molecules and find that these molecules have the following properties. (1) The most stable C 48 B 12 isomers have an electron affinity that is 0.93–1.04 eV higher than their carbon only counterpart. (2) The binding of a Ca atom to C 48 B 12 is ∼2.2 eV stronger than its binding to C 60 . (3) Unlike C 60 Ca x , x = 1–6, C 48 B 12 Ca x is stable with respect to decomposition into the fullerene molecules and Ca bulk metal. (4) C 48 B 12 Ca x binds up to six hydrogen molecules per metal center, leading to a gravimetric density of up to 7.1 weight percent (wt%). The hydrogen binding energies of up to ∼0.24 eV open a prospect of hydrogen storage at ambient temperature. |
| Author | Er, Süleyman Brocks, Geert de Wijs, Gilles A |
| AuthorAffiliation | Institute for Molecules and Materials Faculty of Science and Technology and MESA+ Institute for Nanotechnology Harvard University University of Twente Radboud University Department of Chemistry and Chemical Biology |
| AuthorAffiliation_xml | – name: Harvard University – name: Department of Chemistry and Chemical Biology – name: Institute for Molecules and Materials – name: Faculty of Science and Technology and MESA+ Institute for Nanotechnology – name: Radboud University – name: University of Twente |
| Author_xml | – sequence: 1 givenname: Süleyman surname: Er fullname: Er, Süleyman – sequence: 2 givenname: Gilles A surname: de Wijs fullname: de Wijs, Gilles A – sequence: 3 givenname: Geert surname: Brocks fullname: Brocks, Geert |
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| Snippet | We computationally investigate the hydrogen storage properties of calcium-decorated C
48
B
12
boron-carbon heterofullerene molecules, and compare them to C
60... We computationally investigate the hydrogen storage properties of calcium-decorated C sub(48)B sub(12) boron-carbon heterofullerene molecules, and compare them... |
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| SubjectTerms | Binding energy Buckminsterfullerene Calcium Carbon Density Fullerenes Hydrogen storage Sustainability |
| Title | Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study |
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