Many catalytic and energy-storing reactions occur through the binding of substances. Understanding the binding mechanism could help design better materials/devices. Using atomistic theory, we show that (i) the Li capacity of pristine graphene is lower than that of graphite, despite its higher surface area ^[1]; (ii) the binding between Li and C can be described by a ‘states-filling’ model ^[2]; (iii) This model is used to study the electrochemical hydrogen production, and leads to the discovery of a self-optimizing and highly-active metal dichalcogenide catalyst, whose extraordinary performance relies on the surface-activity, different from conventional Mo and W dichacogenides which have only edge active ^[3]; (iv) why graphite has a low capacity for Na while high capacities for other alkali-metals, an important question for the development of Na-ion batteries ^[4]. These progresses demonstrate the power of atomistic theory in aiding the understanding and designing materials.  

[1]          Y. Liu, V. I. Artyukhov, M. Liu, A. R. Harutyunyan, B. I. Yakobson, J. Phys. Chem. Lett. 2013, 4, 1737-1742.

[2]          Y. Liu, Y. M. Wang, B. I. Yakobson, B. C. Wood, Phys. Rev. Lett. 2014, 113, 028304.

[3]          Y. Liu, K. P. Hackenberg, J. Wu et al, submitted.

[4]          Y. Liu, B. Merinov, W. A. Goddard, submitted.