2 research outputs found
Borophene as Conductive Additive to Boost the Performance of MoS<sub>2</sub>‑Based Anode Materials
Carbon-based
materials, including graphene, porous carbon, and
nanotubes, have been widely used as conductive additives to reduce
the resistance in semiconductive anode materials of lithium-ion batteries
(LIBs) toward better performance and the alleviated battery overheat
problem. However, these additives are usually denounced for their
low lithium-ion capacity. Moreover, emergence of vacant defect and
heteroatom incorporation would open a sizable energy gap accompanied
by reduced conductance. Here, by selecting MoS<sub>2</sub> as a prototype
system, we proclaim the utilization of emerging borophene as the conductive
additive in terms of its low ion-transport barrier and robust metallic
conductivity against defects and external doping in addition to its
high Li-storage capacity. We found that substantial electrons transfer
from MoS<sub>2</sub> to borophene, producing strong electronic coupling
that conduces to favorable interface bonding in combination with improved
Li affinity. Incorporation of borophene also compensates the poor
mechanical property of MoS<sub>2</sub> with increased elastic modulus,
ensuring the electrode integrity against pulverization. Furthermore,
B/MoS<sub>2</sub> can achieve a maximum Li-storage capacity of 539
mAh/g along with low ion-hopping barriers inherited from its counterparts.
Our work brings new opportunities to boost the electrochemical performance
of semiconductive anode materials with borophene for LIBs
First-Principles Study on the Mechanism of Hydrogen Decomposition and Spillover on Borophene
Borophane,
a derivate of borophene, has been shown to eliminate
the phonon imaginary frequency of borophene entirely with enhanced
structural stability and be a 2D Dirac material with many appealing
properties similar to its counterpart graphene. However, the mechanisms
involved in borophene hydrogenation are still unclear, which are essential
to borophane fabrication in experimental studies and which benefit
our understanding of borophene functionalization. In this work, we
investigate H<sub>2</sub> adsorption and dissociation with (without)
an external field and the subsequent spillover of H atoms on borophene
based on density functional theory (DFT) to shed light on the procedure
of borophene hydrogenation. We find that the incorporation of positive
electric fields could facilitate the borophane formation with shallower
energy barriers for H<sub>2</sub> decomposition and H atoms present
ultrahigh mobility on borophene under positive field. The origin of
the field modulated energy barriers has been discussed. Our work provides
an alternative method to hydrogenate borophene, which contributes
to the application of borophane in ultrahigh speed electronic devices