We postulate generalized principles for determining catalytic descriptors like the adsorption
energy of CO*, across interfacial active sites of gold catalysts having varying coordination …

Modern heterogeneous catalysis has benefitted immensely from computational predictions
of catalyst structure and its evolution under reaction conditions, first-principles mechanistic …

Global warming has gotten worse recently as a result of significant CO 2 emissions, making
the development of technologies to lower greenhouse gas emissions of CO 2 a necessity …

Developing and fabricating cost‐effective materials for efficient thermocatalytic reduction of
CO2 to CO under mild conditions is a promising and practical way to sustainable and green …

Hydrogenating CO 2 to methanol with high yields and selectivity remains a kinetic
challenge. We report ternary Cu-Ga-Zr catalysts with promising performances. Methanol …

Transition metal oxide shows great potential in catalytic formaldehyde (HCHO) pollution
degradation at room temperature, while it is still difficult to overcome the efficiency …

The developing catalysts with Z-scheme heterostructure hold considerable potential for
accelerating the thermodynamic processes of CO 2 capture and reduction. Nonetheless, the …

Density functional theory (DFT) computations were applied to study the adsorption of
intermediates, the thermodynamic and kinetic mechanism of the conversion of CO 2 to …

Density functional theory investigations on CO 2 hydrogenation to methanol mechanisms
over Cu 13 cluster loaded catalyst were performed. The results indicate that introducing TiO …

Ternary Cu/Zn/ZrO2 catalysts prepared recently using atomic layer deposition (ALD) have
shown increased performance toward methanol synthesis. In the present computational …