Theoretical investigation of zirconium carbide MXenes as prospective high capacity anode materials for Na-ion batteries

Abstract

Large charge transfer and small lattice mismatch are beneficial for second layer Na atom adsorption.

MXene‐Based Anodes for Metal‐Ion Batteries

“…In summary, MXenes are able to accommodate Na + and K + ions where graphite cannot due to their wide interlayer spacing ( d ‐spacing), and competitive theoretical capacities have been calculated . However, full intercalation is in most cases diffusion‐limited, and for this reason, efforts have been made to increase the d ‐spacing of MXenes.…”

“…In summary, MXenes are able to accommodate Na + and K + ions where graphite cannot due to their wide interlayer spacing (d-spacing), and competitive theoretical capacities have been calculated. [23,24,36,123,134] However, full intercalation is in most cases diffusion-limited, and for this reason, efforts have been made to increase the d-spacing of MXenes. The most effective of these efforts (summarised in Tables 4 and 5) have been those which incorporate delaminated MXenes into a nanostructure which is specially designed to improve ion channels and prevent flake restacking, such as those of Gogotsi, [19] and Guo.…”

Palladium Dimer Supported on Mo2CO2(MXene) for Direct Methane to Methanol Conversion

“…A hydrogen of CH 4 overcomes a high activation barrier of 1.91 eV and diffuse to Pd 1 . [31] Besides, PDOS in Figure 4 is calculated to further investigate the adsorption behavior of CH 4 and O 2 on Pd 1 /Mo 2 CO 2 and Pd 2 /Mo 2 CO 2 , respectively. Thus, Pd 1 /Mo 2 CO 2 is not a suitable catalyst for methane direct conversion into methanol.…”

“…2D materials have been extensively investigated as substrates for metal nanoparticles exhibiting extraordinary catalytic activity toward various chemical reactions. [30][31][32][33][34][35] For example, Ag, Pt, and Pd@MXene Hybrids of superior stability are successfully synthesized with wide application in electrochemistry. A is an A-group element, and X is either carbon and/or nitrogen), and show great potential in the application as a substrate due to their excellent chemical stability and adjustable surface properties.…”

“…Currently, a new family of 2D early transition‐metal carbides (MXenes) is synthesized by selectively etching an element from the MAX phases (M n+1 AX n , where n = 1 to 3, M is an early transition metal. A is an A‐group element, and X is either carbon and/or nitrogen), and show great potential in the application as a substrate due to their excellent chemical stability and adjustable surface properties . For example, Ag, Pt, and Pd@MXene Hybrids of superior stability are successfully synthesized with wide application in electrochemistry .…”