Thgraphene: a novel two-dimensional carbon allotrope as a potential multifunctional material for electrochemical water splitting and potassium-ion batteries

Abstract

With the crystal structure prediction using genetic algorithm method, we propose a novel two-dimensional (2D) carbon allotrope with relatively low energy, which is composed of tetragonal and heptagonal carbon rings,...

A metallic La3C2 monolayer with remarkable activity for the hydrogen evolution reaction: a first-principles study

“…Therefore, the HER activity of the La 3 C 2 monolayer can be well maintained and further improved under biaxial strain, exhibiting a ductility resistance. 78,79…”

“…Therefore, the HER activity of the La 3 C 2 monolayer can be well maintained and further improved under biaxial strain, exhibiting a ductility resistance. 78,79 For the La 2 C 3 monolayer, the d-DG H* values at H coverages from 1/8 to 6/8 are effectively tuned to range from −0.11 to 0.05 eV through compression and stretching from ±1% to ±4% (Fig. S17c †).…”

Hybrid density functional study on band structure engineering of ZnS(110) surface by anion–cation codoping for overall water splitting

“…In general, the OER process can be clarified by a four-step mechanism 73–75 and the corresponding elementary steps as follows:H 2 O + * → OH* + H + + e − ,OH* → O* + H + + e − ,O* + H 2 O → OOH* + H + + e − ,OOH* → * + O 2 + H + + e − .…”

“…In general, the OER process can be clarified by a four-step mechanism [73][74][75] and the corresponding elementary steps as follows:…”

Porous-Induced Performance Enhancement of Flat Boron Sheets for Lithium-Ion Batteries

“…Specifically in the field of energy storage, due to their huge specific surface area, 2-D materials are very promising. For instance, many 2-D carbon allotropes (such as T-graphene, thgraphene, and PAI-graphene), a series of MXene monolayers (such as Ti 3 C 2 , Ti 2 C, and Mn 2 C), and some 2-D transition metal dichalcogenides (such as MoS 2 and VS 2 ) have been theoretically and experimentally confirmed as outstanding anode materials for LIBs. − Therefore, for 2-D materials, what kind of structure will have a higher lithium atomic storage capacity and the reasons behind it are both worth exploring in depth.…”