High Throughput DFT Calculations on Single Atom Catalysts for Solar Fuel Generation

Fossil fuels have been the primary source of rising energy requirements for humankind. However, the extensive use of fossil fuels has led to an increase in Earth's surface temperature. To tackle rising energy demands and the increase in Earth's surface temperature, various organizations like Inter-governmental Panel for Climate Change and the...

Rotational dynamics of linkers in metal–organic frameworks

Among the numerous fascinating properties of metal–organic frameworks (MOFs), their rotational dynamics is perhaps one of the most intriguing, with clear consequences for adsorption and separation of molecules, as well as for optical and mechanical properties. A closer look at the rotational mobility in MOF linkers reveals that it is not only...

Structure and Reactivity of the Mo/ZSM-5 Dehydroaromatization Catalyst: An Operando Computational Study

Mo/ZSM-5 is one of the most studied and efficient catalysts for the dehydroaromatization of methane (MDA), but the mechanism of its operation remains controversial. Here, we combine an ab initio thermodynamic analysis with a comprehensive mechanistic density functional theory study to address Mo-speciation in the zeolite and identify the...

Crystal-Field and Covalency Effects in Uranates: An X-ray Spectroscopic Study

The electronic structure of U^V- and U^VI-containing uranates NaUO₃and Pb₃UO₆was studied by using an advanced technique, namely X-ray absorption spectroscopy (XAS) in high-energy-resolution fluorescence-detection (HERFD) mode. Due to a significant reduction in core–hole lifetime broadening,...