Doping at sp2-Site in Graphene+ Monolayers as High-Capacity Nodal-Line Semimetal Anodes for Na-Ion Batteries: A DFT Study DOI Creative Commons

Surila,

Xiaodong Lv,

Shaolong Su

и другие.

ACS Omega, Год журнала: 2025, Номер 10(9), С. 9301 - 9313

Опубликована: Фев. 28, 2025

Topological semimetals, especially topological semimetallic carbon-based materials, exhibit high electrical conductivity that is resistant to disruptions from defects or impurities, making them ideal alternatives as anode materials for sodium-ion batteries (SIBs). Recently, a novel two-dimensional carbon allotrope known graphene+ was theoretically proposed [Yu et al., Cell Rep. Phys Sci., 3, 100790 (2022)], and because of its fascinating features, it shows potential variety applications. In this study, we two new named M2C7 (M = B Si) monolayers, which can be obtained by doping boron silicon atoms into at sp2-site, thoroughly investigated their suitability use SIB materials. We found they distinctive mechanical electronic properties, including negative Poisson's ratios Dirac nodal-line semimetal along with excellent dynamic, mechanical, thermal stability. Particularly noteworthy monolayers show energy densities Na adsorption attributed elevated storage capacity (2028.65 1528.76 mA h g–1), lower barrier (0.29 0.14 eV), minimal volumetric variation (1.0% 0.27%) compared pristine (with values 1487.70 g–1, 0.16 eV, 0.30%, respectively). These findings demonstrate the high-performance

Язык: Английский

Revisiting Intercalation Anode Materials for Potassium-Ion Batteries DOI Open Access
María José Piernas-Muñoz, Maider Zarrabeitia

Materials, Год журнала: 2025, Номер 18(1), С. 190 - 190

Опубликована: Янв. 4, 2025

Potassium-ion batteries (KIBs) have attracted significant attention in recent years as a result of the urgent necessity to develop sustainable, low-cost based on non-critical raw materials that are competitive with market-available lithium-ion batteries. KIBs excellent candidates, they offer possibility providing high power and energy densities due their faster K+ diffusion very close reduction potential compared Li+/Li. However, research is still its infancy, hence, more investigation required both at level device level. In this work, we focus strategies enhance electrochemical properties intercalation anode materials, i.e., carbon-, titanium-, vanadium-based compounds. Hitherto, most promising those carbon-based, such graphite, soft, or hard carbon, each advantages disadvantages. Although wide variety been reported results, there need improve standardization best carbon properties, electrode formulation, electrolyte composition, given impossibility direct comparison. Therefore, additional effort should be made understand what crucial parameters reference formulation further boost performance move step forward commercialization KIBs.

Язык: Английский

Процитировано

1

Doping at sp2-Site in Graphene+ Monolayers as High-Capacity Nodal-Line Semimetal Anodes for Na-Ion Batteries: A DFT Study DOI Creative Commons

Surila,

Xiaodong Lv,

Shaolong Su

и другие.

ACS Omega, Год журнала: 2025, Номер 10(9), С. 9301 - 9313

Опубликована: Фев. 28, 2025

Topological semimetals, especially topological semimetallic carbon-based materials, exhibit high electrical conductivity that is resistant to disruptions from defects or impurities, making them ideal alternatives as anode materials for sodium-ion batteries (SIBs). Recently, a novel two-dimensional carbon allotrope known graphene+ was theoretically proposed [Yu et al., Cell Rep. Phys Sci., 3, 100790 (2022)], and because of its fascinating features, it shows potential variety applications. In this study, we two new named M2C7 (M = B Si) monolayers, which can be obtained by doping boron silicon atoms into at sp2-site, thoroughly investigated their suitability use SIB materials. We found they distinctive mechanical electronic properties, including negative Poisson's ratios Dirac nodal-line semimetal along with excellent dynamic, mechanical, thermal stability. Particularly noteworthy monolayers show energy densities Na adsorption attributed elevated storage capacity (2028.65 1528.76 mA h g–1), lower barrier (0.29 0.14 eV), minimal volumetric variation (1.0% 0.27%) compared pristine (with values 1487.70 g–1, 0.16 eV, 0.30%, respectively). These findings demonstrate the high-performance

Язык: Английский

Процитировано

0