A novel hydrogen storage medium of Ca-coated B40: First principles study

Small Amount Makes a Big Difference: Critical (n – 1)d Valence Orbitals of Heavy Alkaline Earth Metals inside Cage Clusters

“…A detailed answer to the questions could provide a completely new insight into the big family of Ae-encapsulated ECCs. It may also help understand various ECC derivatives (e.g., hydrogenated clusters Ae@Si n H n and Ca@Al 12 H n ), the clusters with Ae networks (e.g., Fe@Ca 8 , Mn@Ca 9 , and Mn@Sr 9 ), and the Ae-coated clusters (e.g., Ca 32 &C 60 , Ca 3 &B 28 , Ca 4 &B 38 , Ca 6 &B 40 , , Sr 6 &B 40 , and Ca 6 &C 48 B 12 ).…”

“…A detailed answer to the questions could provide a completely new insight into the big family of Ae-encapsulated ECCs. It may also help understand various ECC derivatives (e.g., hydrogenated clusters Ae@Si n H n 45 and Ca@Al 12 H n 47 ), the clusters with Ae networks (e.g., Fe@Ca 8 , 64 Mn@Ca 9 , 65 and Mn@Sr 9 66 ), and the Ae-coated clusters (e.g., Ca 32 &C 60 , 67 Ca 3 &B 28 , 68 Ca 4 &B 38 , 69 Ca 6 &B 40 , 70,71 Sr 6 &B 40 , 72 and Ca 6 &C 48 B 12 73 ). Herein, density functional theory (DFT) calculations were carried out for the first time to specifically uncover the role of Ae-(n − 1)d AOs in different kinds of ECCs bearing both nonmetal and metal cages.…”

DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40(M = Mg, Al, Si, Mn, Cu, Zn)

“…More recently, an intriguing all-boron fullerene B 40 was successfully synthesized by Zhai et al , 26 which has been extensively used in many fields, including gas sensing, hydrogen storage and separation applications and drug delivery. 27–30 Besides its unique physical and chemical features, this intriguing B 40 cage also possesses high stability due to its double aromatic character. 31 Therefore, it is expected that the B 40 and its derivatives could serve as a new kind of drug delivery materials.…”

Mechanism of Hydrogen Storage in the Graphene Nanoflake–Lithium–H2 System

“…To understand the structures and binding energies of these carbon material–H 2 systems, theoretical calculations have been performed by several groups. ,− The first original work regarding the carbon material–Li–H 2 system was reported by Kolmann et al in 2008 . The authors utilized benzene (Bz) as a model for carbon materials (graphene nanoflakes), and density functional theory (DFT) calculations were applied to the Bz–Li–H 2 system.…”