Theoretical screening of single-atom catalysts (SACs) on MoTiCO MXene for methane activation.

Producing value-added chemicals and fuels from methane (CH) under mild conditions efficiently utilizes this cheap and abundant feedstock, promoting economic growth, energy security, and environmental sustainability. However, the first CH bond activation is a significant challenge and requires high energy. Efficient catalysts have been sought for utilizing CH at low temperatures including emerging single-atom catalysts (SACs).

Promoting Electrochemical Performance of TiCO MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight.

TiCO MXene has been proposed as a promising electrode material for alkali-ion batteries owing to its tunable physical and chemical properties without sacrificing the excellent metallic conductivity. However, it still suffers from low specific capacity due to its limited interlayer spacing, especially for a larger ion like sodium (Na). Sulfur doping was suggested as a viable strategy to improve the electrode's storage performance.