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• W4308346020 abstract "We have studied hydrogen uptake properties of Be doped carbon nanoring structures using density functional theory. The nanoring considered consists of five six-membered carbon rings bonded through C C bond. Different doping sites are considered for Be doping. Four possible doping sites lead to four different structures named as CNR 1 , CNR 2 , CNR 3 , CNR 4 . Five, five, ten and five Be atoms are doped in CNR 1 , CNR 2 , CNR 3 , CNR 4 respectively. All the Be doped carbon nanoring structures are thermodynamically stable as indicated by the formation energies and are more stable than undoped carbon nanoring structures as indicated by cohesive energy. The stability of all the four structures is also confirmed by performing ab initio molecular dynamics simulations and vibrational spectra. One, two, two and two H 2 molecules get adsorbed per Be atom in CNR 1 , CNR 2 , CNR 3 , CNR 4 structures respectively with respective hydrogen storage capacity of 2.42, 4.73, 9.04 and 4.73 wt%. H 2 adsorption is thermodynamically favorable below 350, 175, 205 and 70 K on CNR 1 , CNR 2 , CNR 3 , CNR 4 respectively with respective desorption temperature (desorption energy) of 652(0.72), 388(0.52), 438(0.55) and 148 K (0.33 eV). Position of doping site affects the number of hydrogen molecule adsorption per Be atom, H 2 uptake capacity and other properties. • Four possible Be doped carbon nanoring (CNR) shows H 2 uptake 2.42, 4.73, 9.04, 4.73 wt%. • H 2 adsorption on four possible Be doped CNR is favorable below 350, 175, 205, 70 K. • H 2 desorption temperature is 652, 388, 438, 148 K for four possible Be doped CNR. • Be doped CNR are more stable than undoped CNR as indicated by cohesive energy." @default.
• W4308346020 created "2022-11-11" @default.
• W4308346020 creator A5034410836 @default.
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• W4308346020 date "2022-12-01" @default.
• W4308346020 modified "2023-09-30" @default.
• W4308346020 title "Be doped carbon nanoring for hydrogen storage using density functional theory" @default.
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• W4308346020 doi "https://doi.org/10.1016/j.est.2022.105979" @default.
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