Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study

Abstract

Single-layer rhenium disulfide (ReS) is a unique material with distinctive, anisotropic electronic, mechanical, and optical properties and has the potential to be used as an anode in alkali-metal-ion batteries. In this work, first principles calculations were performed to systematically evaluate the potential of monolayer pristine and defective ReS as anodes in lithium (Li)- and sodium (Na)-ion batteries. Our calculations suggest that there are several potential adsorption sites for Li and Na on pristine ReS, owing to its low-symmetry structure. Additionally, the adsorption of Li and Na over pristine ReS is very strong with adsorption energies of -2.28 and -1.71 eV, respectively. Interestingly, the presence of point defects causes significantly stronger binding of the alkali-metal atoms with adsorption energies in the range -2.98 to -3.17 eV for Li and -2.66 to -2.92 eV for Na. Re single vacancy was found to be the strongest binding defect for Li adsorption, whereas S single vacancy was found to be the strongest for Na. The diffusion of these two alkali atoms over pristine ReS is anisotropic, with an energy barrier of 0.33 eV for Li and 0.16 eV for Na. The energy barriers associated with escaping a double vacancy and single vacancy for Li atoms are significantly large at 0.60 eV for the double-vacancy case and 0.51 eV for the single-vacancy case. Similarly, for Na, they are 0.59 and 0.47 eV, respectively, which indicates slower migration and sluggish charging/discharging. However, the diffusion energy barrier over a Re single vacancy is found to be merely 0.42 eV for a Li atom and 0.28 eV for Na. Overall, S single and double vacancies can reduce the diffusion rate by 10-10 times for Li and Na ions, respectively. These results suggest that monolayer ReS with a Re single vacancy adsorbs Li and Na stronger than pristine ReS, with negligible negotiation with the charging/discharging rate of the battery, and therefore they can be used as an anode in Li- and Na-ion batteries.

Cobalt doping of tin disulfide/reduced graphene oxide nanocomposites for enhanced pseudocapacitive sodium-ion storage

“…The Sn edges and vacancies have lower adsorption energy, which are energetically favorable for hosting Na atoms 24 . This kind of improvement on metal sulfide by doping another element has also been demonstrated by others [25][26][27] . A proper combination of defects and topological disorders would generally create more energetically favorable structures and effectively facilitate the ion diffusions during the Na + insertion and de-insertion processes.…”

Facile Synthesis of Hierarchical Hollow CoP@C Composites with Superior Performance for Sodium and Potassium Storage

“…The adsorption of Na + and K + ions at the P sites were found to be the most energetically stable. The adsorption energy ( E ad ) for the adsorption of Na and K on the surface of CoP is calculated to −2.61 eV and −3.61 eV, respectively, indicating spontaneous adsorption of Na/K on the surface of CoP . The total density of states (DOS) of pristine CoP, Na‐CoP, and K‐CoP were calculated (Supporting Information, Figure S22c).…”

1T′‐ReS2 Confined in 2D‐Honeycombed Carbon Nanosheets as New Anode Materials for High‐Performance Sodium‐Ion Batteries

“…[9][10][11] MoS 2 , a typical TMD, has been widely investigated because of its layered structure with large interlayerspacing (6.15 Å) that is beneficial to insertion/extraction of Na + . [24][25][26] The theoretical capacity of ReS 2 is 428 mAh g −1 . This results in poor electrochemical performance.…”

“…[19][20][21][22][23] This makes it highly suitable for application to LIBs and SIBs. [24][25][26] The theoretical capacity of ReS 2 is 428 mAh g −1 . This value is based on the conversion reaction between one atom of ReS 2 and four of Li + or Na + .…”