Hydrogen storage on cation-decorated biphenylene carbon and nitrogenated holey graphene

Raúl Guerrero-Avilés; Walter Orellana

doi:10.1016/j.ijhydene.2018.10.165

Hydrogen storage on cation-decorated biphenylene carbon and nitrogenated holey graphene

Raúl Guerrero-Avilés, Walter Orellana

Research output: Contribution to journal › Article › peer-review

39 Citations (Scopus)

Abstract

Hydrogen storage on cation-decorated biphenylene carbon (BPC) and nitrogenated holey graphene (C₂N) layered materials are addressed by dispersion-corrected density functional theory calculations. Maximum storage capacity and adsorption energy of a gas-phase H₂ monolayer adsorbed on both sides of (Li⁺, Na⁺, Mg²⁺, Ca²⁺)-doped layers are investigated. We find that cations distribute homogeneously on BPC and C₂N with a maximum densities of 1.9 and 1.7 ion/nm², respectively. The H₂ adsorption on cation-decorated BPC shows binding energies that vary from −0.14 to −0.26 eV/H₂, depending on whether the cation is single or double charged, where the storage capacity are calculated to be around 10 wt%. Whereas, for cation-doped C₂N, the H₂ binding energies vary from −0.11 to −0.31 eV/H₂, with storage capacity between 7.3 and 8.8 wt%. Our results suggest that cation-doped C₂N is the most stable material, providing both reversibility and high capacity for hydrogen storage at operational conditions.

Original language	English
Pages (from-to)	22966-22975
Number of pages	10
Journal	International Journal of Hydrogen Energy
Volume	43
Issue number	51
DOIs	https://doi.org/10.1016/j.ijhydene.2018.10.165
Publication status	Published - 20 Dec 2018

Keywords

Biphenylene carbon
Cation functionalization
DFT calculations
Hydrogen storage
Nitrogenated holey graphene

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Fuel Technology
Condensed Matter Physics
Energy Engineering and Power Technology

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ijhydene.2018.10.165

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title = "Hydrogen storage on cation-decorated biphenylene carbon and nitrogenated holey graphene",

abstract = "Hydrogen storage on cation-decorated biphenylene carbon (BPC) and nitrogenated holey graphene (C2N) layered materials are addressed by dispersion-corrected density functional theory calculations. Maximum storage capacity and adsorption energy of a gas-phase H2 monolayer adsorbed on both sides of (Li+, Na+, Mg2+, Ca2+)-doped layers are investigated. We find that cations distribute homogeneously on BPC and C2N with a maximum densities of 1.9 and 1.7 ion/nm2, respectively. The H2 adsorption on cation-decorated BPC shows binding energies that vary from −0.14 to −0.26 eV/H2, depending on whether the cation is single or double charged, where the storage capacity are calculated to be around 10 wt%. Whereas, for cation-doped C2N, the H2 binding energies vary from −0.11 to −0.31 eV/H2, with storage capacity between 7.3 and 8.8 wt%. Our results suggest that cation-doped C2N is the most stable material, providing both reversibility and high capacity for hydrogen storage at operational conditions.",

keywords = "Biphenylene carbon, Cation functionalization, DFT calculations, Hydrogen storage, Nitrogenated holey graphene",

author = "Ra{\'u}l Guerrero-Avil{\'e}s and Walter Orellana",

note = "Funding Information: We acknowledge support from Fondo Nacional de Desarrollo Cient{\'i}fico y Tecnol{\'o}gico (FONDECYT, Chile) , under Grant No. 1170480 . Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC ( ECM-02 ).",

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AU - Guerrero-Avilés, Raúl

AU - Orellana, Walter

N1 - Funding Information: We acknowledge support from Fondo Nacional de Desarrollo Científico y Tecnológico (FONDECYT, Chile) , under Grant No. 1170480 . Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC ( ECM-02 ).

PY - 2018/12/20

Y1 - 2018/12/20

N2 - Hydrogen storage on cation-decorated biphenylene carbon (BPC) and nitrogenated holey graphene (C2N) layered materials are addressed by dispersion-corrected density functional theory calculations. Maximum storage capacity and adsorption energy of a gas-phase H2 monolayer adsorbed on both sides of (Li+, Na+, Mg2+, Ca2+)-doped layers are investigated. We find that cations distribute homogeneously on BPC and C2N with a maximum densities of 1.9 and 1.7 ion/nm2, respectively. The H2 adsorption on cation-decorated BPC shows binding energies that vary from −0.14 to −0.26 eV/H2, depending on whether the cation is single or double charged, where the storage capacity are calculated to be around 10 wt%. Whereas, for cation-doped C2N, the H2 binding energies vary from −0.11 to −0.31 eV/H2, with storage capacity between 7.3 and 8.8 wt%. Our results suggest that cation-doped C2N is the most stable material, providing both reversibility and high capacity for hydrogen storage at operational conditions.

AB - Hydrogen storage on cation-decorated biphenylene carbon (BPC) and nitrogenated holey graphene (C2N) layered materials are addressed by dispersion-corrected density functional theory calculations. Maximum storage capacity and adsorption energy of a gas-phase H2 monolayer adsorbed on both sides of (Li+, Na+, Mg2+, Ca2+)-doped layers are investigated. We find that cations distribute homogeneously on BPC and C2N with a maximum densities of 1.9 and 1.7 ion/nm2, respectively. The H2 adsorption on cation-decorated BPC shows binding energies that vary from −0.14 to −0.26 eV/H2, depending on whether the cation is single or double charged, where the storage capacity are calculated to be around 10 wt%. Whereas, for cation-doped C2N, the H2 binding energies vary from −0.11 to −0.31 eV/H2, with storage capacity between 7.3 and 8.8 wt%. Our results suggest that cation-doped C2N is the most stable material, providing both reversibility and high capacity for hydrogen storage at operational conditions.

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KW - DFT calculations

KW - Hydrogen storage

KW - Nitrogenated holey graphene

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Hydrogen storage on cation-decorated biphenylene carbon and nitrogenated holey graphene

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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