This work examines the question of how a Hubbard U correction to a local exchange–
correlation functional compares with adding Hartree–Fock exchange to a local functional for …

Rising temperatures and changing weather patterns have made the effect of climate change
more evident setting up an alarm for the need of quick action for its mitigation. Carbon …

CO2 capture, storage, sequestration (CCS), and utilization (CCU) are regarded as the most
effective way to slow the pace of global warming. In our present work, the structural stability …

Biomimetic CO2 hydration over Ni (100),(110), and (111) surfaces was investigated to probe
the effect of the surface structure on the associated catalytic activity. Dispersion-corrected …

In this work, wavy nickel nanowires (NiNWs) were immobilized on mesoporous silica (SiO2)
aerogels by the sol–gel method. We measured the catalytic activity of pure NiNWs and …

Abstract Analysis of stability of chemical species over catalytic surfaces is crucial for
understanding the surface-specific effects to reach optimal catalyst composition. With …

Borate-based compounds have been observed to be CO2 capture agents in natural and
synthetic setups. Carbon capture in such systems has been proposed to take place via …

Pre-coverage of a clean Ni (1 1 0) surface with OH and O plays an important role in
activating CO 2 molecules during a host of surface catalytic reactions involving CO 2 and H …

The aqueous route for mineralization of CO2 is considered one of the least energy
consuming processes for carbon capture and storage. Reversible hydration of CO2 is one of …

Electronic structural analyses of hydrogen terminated metal doped carbon
nanotube/graphene (M-CNT/Gr, MN3-CNT/Gr, M= Ru/Rh) and ruthenium cluster decorated …