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Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping
Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India..
Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India..
Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-1231-9994
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2020 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 45, no 4, p. 3035-3045Article in journal (Refereed) Published
Abstract [en]

We have performed DFT simulations to quest for an optimal material for onboard hydrogen (H-2) storage applications. Using first-principles calculations, we established that the selected transition metals (M: Sc, Ti, Ni, V) decorated two-dimensional (2D) g-C3N4 sheets as optimal materials with reversible and significantly high H-2 gravimetric densities. By effectively avoiding metal-metal (M-M) clustering effect in case of mono doping, up to four molecules of H-2 per dopant could be adsorbed with an average binding energy of around 0.30-0.6 eV/H-2, which is ideal for practical applications. Decorating the g-C3N4 sheet with (M-M) dimers, the systems are found to be even more efficient for H-2 binding than single dopant decoration. The stability of these M decorated g-C3N4 sheets have been confirmed with ab-initio molecular dynamics simulations. We have further calculated the H-2 desorption temperatures of metal decorated g-C3N4 sheets, which confirms the practical application of these metal decorated sheets at ambient working conditions.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2020. Vol. 45, no 4, p. 3035-3045
Keywords [en]
DFT, Monolayers, Adsorption, Metal dopants, Storage capacity
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-269483DOI: 10.1016/j.ijhydene.2019.11.184ISI: 000513294900052Scopus ID: 2-s2.0-85076848473OAI: oai:DiVA.org:kth-269483DiVA, id: diva2:1413014
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QC 20200309

Available from: 2020-03-09 Created: 2020-03-09 Last updated: 2020-03-09Bibliographically approved

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Ahuja, Rajeev

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