The high surface to weight ratio of 2D materials offers abundant active sites for energy storage in lithium-ion battery, or for energy conversion in electrochemical water splitting. Many key performance characteristics of batteries are determined by the strength of binding between Li and electrode materials. We find a descriptor, called ‘states-filling work’, for evaluation of the carbon-based electrode performance.[1] It allows for straightforward assessment of the Li-C binding energy in candidate carbon materials based solely on the pure substrate electronic structure, without the need for explicit evaluation of Li adsorption. It further suggests specific guidelines for designing more effective C-based anodes, and leads to the discovery of a new material, BC3, as promising anode.[2] The ‘states-filling work’ approach also enables quick assessment of the H binding energy on metal dichalcogenides MX2, based on which we find that some MX2 are able to catalyze electrochemical H production on their surfaces,[3] and therefore are superior to other catalysts such as MoS2 or WS2 which are only active at the edges. Furthermore, the structure and especially variability of defects in 2D materials bring about additional rich functionality.[4-5] [1] Y. Liu, Y. M. Wang, B. I. Yakobson, and B. C. Wood, Phys. Rev. Lett. 113, 028304 (2014). [2] Y. Liu, V. I. Artyukhov, M. Liu, A. R. Harutyunyan, and B. I. Yakobson, J. Phys. Chem. Lett. 4, 1737 (2013). [3] Y. Liu et al., submitted (2014). [4] X. Zou and B. I. Yakobson, Accounts of Chemical Research, submitted (2014). [5] Y. Liu, F. Xu, Z. Zhang, E.S. Penev, and B.I. Yakobson, Nano Lett., DOI: 10.1021/nl5021393 (2014).

Understanding the adsorption on 2D materials with applications to lithium-ion batteries and electrochemical hydrogen production

249th National Meeting (2015)

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