Low-Temperature Methane Activation Reaction Pathways over Mechanochemically-Generated Ce/Cu Interfacial Sites.

Methane is a valuable resource and its valorization is an important challenge in heterogeneous catalysis. Here it is shown that CeO/CuO composite prepared by ball milling activates methane at a temperature as low as 250 °C. In contrast to conventionally prepared catalysts, the formation of partial oxidation products such as methanol and formaldehyde is also observed.

Role of exchange and correlation in high-harmonic generation spectra of H, N, and CO: Real-time time-dependent electronic-structure approaches.

This study arises from the attempt to answer the following question: how different descriptions of electronic exchange and correlation affect the high-harmonic generation (HHG) spectroscopy of H, N, and CO molecules? We compare HHG spectra for H, N, and CO with different ab initio electronic structure methods: real-time time-dependent configuration interaction and real-time time-dependent density functional theory (RT-TDDFT) using truncated basis sets composed of correlated wave functions expanded on Gaussian basis sets. In the framework of RT-TDDFT, we employ Perdew-Burke-Ernzerhof (PBE) and long-range corrected Perdew-Burke-Ernzerhof (LC-ωPBE) functionals. We study HHG spectroscopy by disentangling the effect of electronic exchange and correlation.