Rational design of a PC3 monolayer: A high-capacity, rapidly charging anode material for sodium-ion batteries

Borophosphene as a promising Dirac anode with large capacity and high-rate capability for sodium-ion batteries

“…For comparison, the energy barriers of Na diffusion on other 2D anode materials are summarized in Table 2. It can be seen that the energy barrier for Na diffusing on borophosphene is larger than those for TiC 3 (0.18 eV), 19 silicene (0.16 eV), [22][23][24] borophane (0.09 eV) 27 and PC 3 (0.05 eV), 46 and is comparable to those for B 2 S (0.21 eV) 29 and h-BP (0.217 eV). 47 But, by comparing to other promising electrodes such as MoS 2 (0.28 eV) 15 and layered cathodes: NaCoO 2 (0.3 eV) 48 and NaFePO 4 F (0.29 eV), 49 the diffusion barrier of Na atom on the borophosphene is much smaller, suggesting better diffusion ability.…”

“…For the whole range of 0 ~ 0.5, an average voltage profile is 0.367 V, which is comparable to 0.32 V of B 2 S 29 and 0.41 V of PC 3 . 46 Moreover, this average voltage is in the moderate range for the application in anode materials where the suitable operating voltage is reported to be lower than 1.5 V. 50 So, the borophosphene can be used as potential anode material for SIBs. As we all know, the electrochemical performances of rechargeable batteries, including cyclability and rate capability are closely related to the electronic properties of electrode materials.…”

From fundamental to CO2 and COCl2 gas sensing properties of pristine and defective Si2BN monolayers

“…1 Although 2D materials have arisen as hopeful candidates for numerous applications, only a few dozen 2D materials have been successfully exfoliated and synthesized. 2 Furthermore, numerous experimental and theoretical studies on different families of 2D materials have been carried out to examine their properties for different potential applications in rechargeable metal-ion batteries as the anode, [3][4][5][6][7][8][9][10] environmental gas monitors, 11,12 biosensors, [13][14][15] supercapacitors, 16 and catalysts. [17][18][19][20] The 2D materials composed of light elements such as B, C, and N have received more attention due to their extraordinary structural and electronic properties, mechanical strength, and adsorption properties in their pristine and defect-filled forms.…”

Novel 2D PC5 with a Dirac Cone and Edge‐Size Dependence

“…The monolayer is predicted to be an excellent anode candidate [ 50–52 ] and a potential candidate as sensors. [ 53 ] The monolayer is expected to be a high‐capacity and rapidly charging anode material for sodium‐ion batteries, [ 54 ] a promising photocatalyst for overall water splitting, [ 55 ] and thermoelectric material. [ 56 ] The monolayer is expected to be a promising anode material for lithium‐ion batteries.…”