Theoretical Insights into Amido Group-Mediated Enhancement of CO Hydrogenation to Methanol on Cobalt Catalysts.

Catalytic reduction of carbon dioxide into high-value-added products, such as methanol, is an effective approach to mitigate the greenhouse effect, and improving Co-based catalysts is anticipated to yield potential catalysts with high performance and low cost. In this study, based on first-principles calculations, we elucidate the promotion effects of surface *NH ( = 1, 2, and 3) on the carbon dioxide hydrogenation to methanol from both activity and selectivity perspectives on Co-based catalysts. The presence of *NH reduced the energy barrier of each elementary step on Co(100) by regulating the electronic structure to alter the binding strength of intermediates or by forming a hydrogen bond between surface oxygen-containing species and *NH to stabilize transition states.

Tunable C Products via Photothermal Steam Reforming of CO over Surface-Modulated Mesoporous Cobalt Oxides.

The conversion of CO to high-value products by renewable energy is a promising approach for realizing carbon neutralization, but the selectivity and efficiency of C products are not satisfying. Herein, we report the controllable preparation of highly ordered mesoporous cobalt oxides with modulated surface states to achieve efficient photothermal water-steam reforming of CO to C products with high activity and tunable selectivity. Pristine mesoporous CoO exhibited an acetic acid selectivity of 96% with a yield rate of 73.

Toward Carbon Monoxide Methanation at Mild Conditions on Dual-Site Catalysts.

The catalytic carbon monoxide (CO) methanation is an ideal model reaction for the fundamental understanding of catalysis on the gas-solid interface and is crucial for various industrial processes. However, the harsh operating conditions make the reaction unsustainable, and the limitations set by the scaling relations between the dissociation energy barrier and dissociative binding energy of CO further increase the difficulty in designing high-performance methanation catalysts operating under milder conditions. Herein, we proposed a theoretical strategy to circumvent the limitations elegantly and achieve both facile CO dissociation and C/O hydrogenation on the catalyst containing a confined dual site.

Enhanced Electrocatalytic Reduction of CO via Chemical Coupling between Indium Oxide and Reduced Graphene Oxide.

The chemical coupling interaction has been explored extensively to boost heterogeneous catalysis, but the insight into how chemical coupling interaction works on CO electroreduction remains unclear. Herein we demonstrate how the chemical coupling interaction between porous InO nanobelts and reduced graphene oxide (rGO) could substantially improve the electrocatalytic activity toward CO electroreduction. Such an InO-rGO hybrid catalyst showed 1.

Optimizing reaction paths for methanol synthesis from CO hydrogenation via metal-ligand cooperativity.

As diversified reaction paths exist over practical catalysts towards CO hydrogenation, it is highly desiderated to precisely control the reaction path for developing efficient catalysts. Herein, we report that the ensemble of Pt single atoms coordinated with oxygen atoms in MIL-101 (Pt@MIL) induces distinct reaction path to improve selective hydrogenation of CO into methanol. Pt@MIL achieves the turnover frequency number of 117 h in DMF under 32 bar at 150 °C, which is 5.