Hydrogen storage on superalkali NLi4 decorated β12-borophene: A first principles insights

Density Functional Theory Study of Superalkali NLi4-Decorated Graphdiyne Nanosheets as Hydrogen Storage Materials

“…For the NLi 4 -NGDY configuration, the top charge of the NLi 4 cluster is in the range of +0.853 to +0.861, while the bottom charge is in the range of +0.853 to +0.872, which indicates that the B/N substituted greatly changes the charge of the NLi 4 cluster resulting in different charge states of the cluster in different SGDYs. It is known that the adsorption of H 2 molecules on NLi 4 clusters is mainly electrostatic, , so the degree of charge of NLi 4 will significantly affect the adsorption properties of H 2 , and therefore it is known that H 2 will exhibit different adsorption properties in different SGDY.…”

Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi4: A First-Principles Study

“…In this work, we used first-principles calculations to design a novel material consisting of NLi 4 clusters decorated on a g-CN monolayer for hydrogen storage applications. The main motivations for the decoration of NLi 4 are: (i) unlike general metal ions, the NLi 4 superatomic cluster can alleviate the cluster effect and can be evenly distributed on the 2D substrate; (ii) NLi 4 is firmly adsorbed on the surface of the g-CN monolayer (the binding energy is −6.35 eV, which is lower than the previously reported −6.178 and −2.47 eV) [ 33 , 38 ]; (iii) both dopants (NLi 4 and g-CN) only contain superlight elements, which means that their complex has higher gravimetric capacity for hydrogen storage; (iv) g-CN is favorable for excellent hydrogen storage performance due to its flexible adjustable electronic structure and porous geometry. The average adsorption energy per H 2 of the NLi 4 @g-CN is between −0.152 eV and −0.237 eV, and a high gravimetric density of 9.2 wt% can be achieved, which considerably surpasses the DOE target value of 5.5 wt%.…”

“…In addition to single particles, superatomic clusters such as NLi 4 are also an eye-catching option. The suitability of these clusters has been confirmed by time-of-flight powder neutron diffraction experiments [ 37 , 38 ]. Like alkali metal ions, NLi 4 has low ionization potentials, which means that decorated NLi 4 can easily transfer electrons to the substrate and become positively charged.…”

“…This guarantees a stable connection between the clusters and substrate in addition to less aggregation between the clusters. Some research has provided theoretical support for the significant potential of NLi 4 for hydrogen storage [ 33 , 38 , 39 ]. Xiang Wang et al found that NLi 4 can enhance the adsorption performance of boron-based 2D materials by forming covalent bonds between the N atoms of NLi 4 clusters and the B atoms of an h-BN sheet.…”

Metalloborospherenes with a Stabilized Classical Fullerene-like Borospherene B40 Act as Nonlinear Optical Switches, Electron Reservoirs, Molecular Capacitors, and Molecular Reactors

“…1−9 The fluorocarbon cages C n F n (fullerene derivatives) 10−15 and their analogues Ge n F n with fluorinated buckyball-like structures were also reported. 16 As a neighbor of carbon in the periodic table, the unique position of boron at the apex of the line separating metals and nonmetals makes boron and its compounds possess enviable physicochemical properties and promising applications, 17−28 such as intrinsic superconductors MgB 2 and 2D sandwich lithium salt (Li 2 B 2 sheet), 29,30 and borophenes 31,32 as well as boron fullerene materials applied in hydrogen storage. 33,34 Owing to electron deficiency, boron clusters featuring multicenter chemical bonding have diverse and complicated structures that are different from classical structures composed of five-and six-membered rings in fullerenes.…”