Computational screening of functionalized MXenes to catalyze the solid and non-solid conversion reactions in cathodes of lithium–sulfur batteries

Abstract

The poor cycling abilities of S cathodes due to the dissolutions of high-order lithium polysulfides and sluggish reaction kinetics of low-order solid Li2S hinder the commercial application of lithium-sulfur batteries....

Computational Screening of Ti3C2TX MXene by Controlling the Functionalized Catalyst for NH3 Gas Sensor

“…It can be found that all Ti 3 C 2 T X (T X = −O, −F, −H, −S, −Cl) have negative formation energies, which means that the terminal groups are allowed to exist and these functionalized structures have good stability. [ 16 ] It can also be found that the formation energy of the model formed by the −O termination group is −9.7222 eV, which is more stable than other models. The model formed by the −H termination group has a formation energy of −4.678 eV, indicating that compared with other structures, the −H bond is more easily broken to become other group structures, which is consistent with previous studies.…”

“…are formed on the surface of Ti 3 C 2 when chemically etched to prepare it. [16] Therefore, we assume that the full-surface Ti atoms are saturated with ÀO, ÀF, ÀH, ÀS, ÀCl groups, resulting in oxidized, fluorinated, hydrogenated, sulfided, and chlorinated Ti 3 C 2 flakes, respectively. First, on the basis of previous studies, [14,29] the most stable model of Ti 3 C 2 T X used in this study is the structural model of Ti 3 C 2 surface functional groups located on the Ti atoms of second layer, as shown in Figure 1a.…”

“…[15] Even the member Ti 3 C 2 T X can have various functional groups (T X = O, OH, and F), and some new surface functional groups (T X = H, S, Cl, Se, Br, Te, and NH) have appeared in succession. [16] It is well known that the key step of heterogeneous catalytic reactions is the adsorption and activation between the gas molecules and the functionalized surface catalysts of sensing materials. [17,18] An effective method to understand the interaction of gas molecules with sensing materials at the atomic level is the first principles of density-functional theory (DFT) [19][20][21] .…”

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

“…Their structures are consistent with previous computational works. 50,51 To fully illustrate the interactions between S 8 /Li 2 S n molecules and h-BP/TM-BP substrates, possible adsorption configurations of S 8 /Li 2 S n molecules with different adsorption sites are designed, including placing the molecules parallel or vertical to the substrate surface. After the initial configurations are optimized, the adsorption strength of the substrate to molecules is evaluated by calculated adsorption energies and the structure with the lowest adsorption energies is chosen as the stable anchoring configuration.…”

First-principles study on the structure and electronic properties of M2CSx (M = Sc, Ti, Y, Zr and Hf, x = 1, 2)

“…28 A number of Sfunctionalized MXenes have been reported as electrode materials for potential metal ion batteries due to their lower diffusion barrier and higher storage capacity. [29][30][31][32][33][34][35][36][37] Luo et al investigated the nitrogen reduction reaction (NRR) of Fe adsorbed on Ti 3 C 2 O 2 or N/F/P/S/Cl-doped Ti 3 C 2 O 2−x MXene and found that F and S doping can reduce the energy barrier of the rate-determining step. 38 Bae et al reported a new structural phase of Sc 2 CO 2 containing C3 trimers converted from the hexagonal carbon of the typical trigonal MXene phase, with two very active anion electrons located in the voids between C3 trimers.…”