A DFT study of the hydrogen storage potentials and properties of Na- and Li-doped fullerenes

Li4EPc: A metallo‐organic electride comprising metal‐nitrogen bonds

“…Hydrogen is often seen as the most suitable and globally acceptable fuel source having the capability to replace the fossil fuels in the coming years. For this concern, hydrogen storing capacity by various metal clusters have been explored [47–49]. In our study the result shows that Li 4 @EPc can be used as an efficient hydrogen storage material having sufficient hydrogen uptake capabilities through physical adsorption process.…”

Cooperative physisorption and chemisorption of hydrogen on vanadium-decorated benzene

“…The dissociation of the rst H 2 was spontaneous on most of Sc/Ti/V decorated carbon nanostructures. [35][36][37][38][39][40][41][42] To understand the dissociation process, Fig. 2 shows the partial orbital density state (PDOS) of V and adsorbed H 2 in 1c (VC 6 H 6 (H 2 )), and 1a (VC 6 H 6 (2H)).…”

“…Six-membered carbocycle isan important linker in some metal organic frameworks 36,37 and covalent organic frameworks 38 but also a basic unit of C 60 , 39,40 graphene, 41,42 and carbon nanotubes. [43][44][45][46] In this regard, Ti/Sc/V-benzene complexes as representative units of high-capacity hydrogen storage materials have received great attention.…”

Low‐Cost Catalysts for the Water Gas Shift Reaction Based on Cu–Ni on La‐Promoted Ceria

“…Several authors have proposed peak assignments for the Cu-ceria system, whereby low-temperature events are often ascribed to the reduction of highly dispersed Cu 2+ species in close interaction with the support, [7] while peaks at higher temperature are assigned to the reduction of larger Cu particles interacting less strongly with the support, or even agglomerated CuO. [7,9] Ni catalysts show two broad reduction events in the 200-340°C range before reduction of the support (see Figure 3) and bulk NiO species takes place (marked with a dotted line in Figure 6). This might suggest that a synergistic effect also exists in these materials.…”

“…2 %) is a convenient precursor, given its good performance and low cost compared to a high-purity salt. and the oxygen storage capacity of ceria (CeO 2 ), and then proposed ceria-supported noble metal catalysts [3][4][5] or less expensive ceria-supported transition metal catalysts such as Cu or Ni [6][7][8][9] as viable alternatives. Recently, a Cu-Ni bimetallic catalyst has been reported to show high performance under reaction conditions.…”