Activated carbon efficient atomistic model construction that depicts experimentally-determined characteristics

Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries

“…These distributions are reflective of the many 5-and 7-membered ring defects on graphene sheets previously described, despite the binding sites having more uniform topologies. Alternatively, the crease sites have a large breadth of local environments, and this is clearly visualized by the breadth of the PDF neighbor count (7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18)(19)(20)(21)(22)(23)(24)(25). This larger breadth in both the PDF neighbor count and distance to the closest neighbor (for surface sites) is consistent with the larger breadth in voltages observed in the sloping region of the GCD data, consistent with previous ab initio calculations and further confirming the correct assignment of these structural features.…”

“…The presence of creases and folds are known to be caused by defect inducing planar strain and have been verified experimentally by TEM. [16,18] These creased Nabinding sites are defined by neighboring C atoms in a distorted arrangement, with the C atoms often members of 5-or 7-membered rings, or at pores or edges. Diamond-type motifs (Figure 3i,j) would likely be part of these binding sites as well, though they are not electrochemically active.…”

“…There are numerous studies of the structure of HC in the literature that have primarily utilized simulated sintering or liquid quenched molecular dynamics (MD) and reverse Monte Carlo (RMC), but models have also been developed by the direct analysis of TEM images. [15][16][17][18] However, previous studies have heavily focused on modeling porosity and its impact on sorption properties due to HCs utility as a filter. [17][18][19][20][21][22][23] More recent studies use similar modeling Sodium ion batteries (NIBs) are an attractive alternative to lithium-ion batteries in applications that require large-scale energy storage due to sodium's high natural abundance and low cost.…”

“…[15][16][17][18] However, previous studies have heavily focused on modeling porosity and its impact on sorption properties due to HCs utility as a filter. [17][18][19][20][21][22][23] More recent studies use similar modeling Sodium ion batteries (NIBs) are an attractive alternative to lithium-ion batteries in applications that require large-scale energy storage due to sodium's high natural abundance and low cost. Hard carbon (HC) is the most promising anode material for NIBs; however, there is a knowledge gap in the understanding of the sodium binding mechanism that prevents a rational design of HC.…”

Core–shell architecture based on bio-sourced porous carbon: the shape formation mechanism at the solid/liquid interface layer

“…32,33 Furthermore, numerous graphene sheets with different dimensions and shapes are clearly observed, that are at 5 A spacings, which allow the creation of micropores. 33,34 However, the PC exhibits a much lower packing density of carbon sheets in some regions (more compact structure) and not in others. 35 Finally, we can see in Fig.…”