Metal oxynitrides have been considered recently as emerging electrode materials for supercapacitors. Herein, we converted titanate nanotubes into a series of titanium oxynitride (TiON) nanorods at nitridation temperatures of 800, 900, and 1000 ºC in ammonia gas and tested them as supercapacitor electrodes. The TiON-800, TiON-900, and TiON-1000 showed a capacity of 60, 140, and 71 F g-1, respectively, at a current density of 1 A g-1. However, because of the TiON’s low capacity, a heterostructure (TiON-900/MnCo2O4) was designed based on the optimized TiON with MnCo2O4 (MCO). The heterostructure TiON-900-MCO and MCO electrode materials showed specific capacities of 515 F g-1 and 381 F g-1, respectively, at a current density of 1 A g-1. The cycling stability retention of TiON-900 and MCO was 75% and 68%, respectively, and moreover, the heterostructure of TiON-900-MCO reached 78% at a current density of 5 A g-1 over 5000 cycles. The increased capacity and sustained cycling stability retention is attributable to the synergistic effect of TiON-900 and MCO. A coin cell (CC) type symmetric supercapacitor prototype of TiON-900-MCO was fabricated and tested in the voltage range of 0.0–2.0 V in 1 M LiClO4 in propylene carbonate/dimethyl carbonate electrolyte, and a 79% cycling retention capacity of TiON-900-MCO-CC was achieved over 10000 cycles at a current density of 250 mA g-1. We demonstrated a prototypical single cell of TiON-900-MCO-CC as a sustained energy output by powering a red-light emitting diode that indicated TiON-900-MCo electrode materials’ potential application in commercial supercapacitor devices.
Multiscale molecular modeling (quantum mechanics calculation; molecular dynamics simulation) : Supercomputer-assisted molecular-level understanding of materials and their chemistry; which leads to rational design of high-performance organic-inorganic-hybrid materials for clean and renewable energy as well as low-energy-consumption electronic devices