Carbon dioxide conversion to methanol on a PdCo bimetallic catalyst.

The CO2 conversion to methanol (CO2-to-CH3OH conversion) is a promising way to resolve greenhouse gas emissions and global energy shortage. Many catalysts are of interest in improving the efficiency of the conversion reaction. The PdCo alloy is a potential catalyst, but no research is available to clarify the CO2-to-CH3OH reaction mechanism of this alloy. Here, using density functional theory combined with the thermodynamic model, we elucidated the reaction mechanism of the CO2-to-CH3OH conversion on the Pd-skin/PdCo alloy catalyst via thermo- and electro-catalytic processes. The adsorption of CO2-to-CH3OH intermediates with key stable intermediates such as HCOO, COOH, and CO was explored. Free-energy diagrams for the CO2-to-CH3OH conversion were constructed. We found that the formate pathway is the most favorable one. The charge transfer plays a crucial role in the substrate-adsorbate interaction via electronic structure analysis. This work provides valuable guidance for designing Pd-based catalysts for the CO2-to-CH3OH conversion.

Selectivity of volatile organic compounds on the surface of zinc oxide nanosheets for gas sensors.

The detection of volatile organic compounds by gas sensors is of great interest for environmental quality monitoring and the early-stage and noninvasive diagnosis of diseases. Experiments found hexane, toluene, aniline, butanone, acetone, and propanol gases in the exhaled breath of patients suffering from COVID-19, lung cancer, and diabetes. However, no studies are available to systematically elucidate the selectivity of these gases on nanosheets of zinc oxide for chemiresistive and direct thermoelectric gas sensors. Therefore, this work performed the elucidation by studying the electronic, electrical, and thermal properties of the bilayered ZnO nanosheets with polar (0001) and non-polar (112̄0) surfaces under the adsorption of the gases. The interaction between the gases and the nanosheets belongs to two groups: electrostatic attraction and charge exchange. The second one occurs due to the peak resonance of the same type of orbitals between the substrates and the gases along the surface normal and the first one for the other cases. The characteristics of the Seebeck coefficient exhibited distinct selectivity of butanone and acetone.