Organic chemistry

Hydrogen

Ternary operation

Photocatalysis

Dissociation (chemistry)

Adsorption

Density functional theory

Engineering

Diffuse reflectance infrared fourier transform

Catalysis

Computational chemistry

Physical chemistry

Fourier transform infrared spectroscopy

Inorganic chemistry

Chemistry

Metallurgy

Materials science

Programming language

In situ

Methanol

Formate

Computer science

Metal

Chemical engineering

Nature Communications

The synergistic interaction among different components in complex catalysts is one of the crucial factors in determining catalytic performance. Here we report the interactions among the three components in controlling the catalytic performance of Cu–ZnO–ZrO 2 (CZZ) catalyst for CO 2 hydrogenation to methanol. The in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements under the activity test pressure (3 MPa) reveal that the CO 2 hydrogenation to methanol on the CZZ catalysts follows the formate pathway. Density functional theory (DFT) calculations agree with the in situ DRIFTS measurements, showing that the ZnO–ZrO 2 interfaces are the active sites for CO 2 adsorption and conversion, while the presence of metallic Cu is also necessary to facilitate H 2 dissociation and to provide hydrogen resource. The combined experiment and DFT results reveal that tuning the interaction between ZnO and ZrO 2 can be considered as another important factor for designing high performance catalysts for methanol generation from CO 2 .

Exploring the ternary interactions in Cu–ZnO–ZrO2 catalysts for efficient CO2 hydrogenation to methanol