Investigation of the anchoring and electrocatalytic properties of pristine and doped borophosphene for Na–S batteries

Abstract

Designing an anchoring layer on the sulfur electrode has been considered one of the effective approaches to promoting the real application of room-temperature sodium-sulfur (RT-Na-S) batteries. In this work, based...

Theoretical prediction of 2D biphenylene as a potential anchoring material for lithium–sulfur batteries

“…The E C of the B doped BIP is 8.61 eV per atom and E C of the N doped BIP is 8.59 eV per atom, implying that the doped substrate could maintain good energy stability. E C of the B/N doped BIP is higher than that of other 2D materials, such as N P -BP (4.87 eV per atom), C P -BP (4.86 eV per atom) 42 and P 2 C 3 (4.60 eV per atom). 43 Additionally, the B/N doped BIP has been adapted to perform the AIMD calculation for 10 ps at 350 K. As shown in Fig.…”

“…Furthermore, a lower energy (−0.77/−1.28 eV) suggests that B/N atoms are more likely to form alternate dopants at the T 1 site, and these energies are slightly lower than those of N P -BP (0.65 eV) and C P -BP (0.63 eV). 42…”

“…5 In the following, the rate-limiting steps of the sulfur reduction reaction (SRR) are investigated using eqn (S1)–(S12) (ESI†). 5,42…”

“…Furthermore, a lower energy (À0.77/À1.28 eV) suggests that B/N atoms are more likely to form alternate dopants at the T 1 site, and these energies are slightly lower than those of N P -BP (0.65 eV) and C P -BP (0.63 eV). 42 In view of these points, the effect of B/N doping at the T 1 site is discussed. Meanwhile, in order to confirm the energetic stability of the doped substrate, the cohesive energy (E C ) of B/ N doped BIP is calculated.…”

“…5 In the following, the ratelimiting steps of the sulfur reduction reaction (SRR) are investigated using eqn (S1)-(S12) (ESI †). 5,42 The results of rate-limiting step based on the difference values of Gibbs free energy are shown in Fig. 7.…”