Reversible hydrogen storage tendency of light-metal (Li/Na/K) decorated carbon nitride (C9N4) monolayer

被引：33
作者：
Kaur, Surinder Pal [1 ]
Hussain, Tanveer [2 ]
Kaewmaraya, Thanayut [3 ]
Kumar, T. J. Dhilip [1 ]
机构：
[1] Indian Inst Technol Ropar, Dept Chem, Quantum Dynam Lab, Rupnagar 140001, India
[2] Univ New England, Sch Sci & Technol, Armidale, NSW 2351, Australia
[3] Khon Kaen Univ, Dept Phys, Khon Kaen, Thailand
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2023年 / 48卷 / 67期
关键词：
Two-dimensional monolayer; Charge transfer analysis; Diffusion energy barrier; Cohesive energy; stability; Hydrogen wt%; DENSITY-FUNCTIONAL THEORY; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AB-INITIO; PORE-SIZE; AUTOMOTIVE APPLICATIONS; GRAPHENE; LI; GRAPHYNE; NA;
D O I：
10.1016/j.ijhydene.2023.03.141
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The emergence of hydrogen (H2) as a future carrier of energy and the issue related to its storage leads to the exploration of two-dimensional materials, which have the potential to be explored as H2 storage materials. In this regard, potential of alkali metals (Li/Na/K) decorated two-dimensional carbon-nitride (C9N4) monolayer is studied for H2 storage by performing first-principles density functional theory (DFT) computations. Metal dopants, Li, Na, and K show strong binding interactions with the C9N4 due to the transfer of charges from the formers to the later. In addition to strong bindings with C9N4 high diffusion barriers further nullify the cluster formation among metal dopants. The effect of temperature on the stability of alkali metal decorated C9N4 is studied in terms of ab-initio molecular dynamics (AIMD) simulations. The effect of metal decoration on electronic as well as magnetic properties of C9N4 are studied in terms of partial density of states (PDOS)
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页码：26301 / 26313
页数：13
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