Activity and Stability of Oxides During Oxygen Evolution Reaction‐‐‐From Mechanistic Controversies Toward Relevant Electrocatalytic Descriptors

Plotting the roadmap of future “renewable energy highway” requires drastic technological advancement of devices like electrolyzers and fuel cells. Technological breakthrough is practically impossible without advanced fundamental understanding of interfacial energy conversion processes, including electrocatalytic water splitting. Particularly challenging is the oxygen evolution reaction which imposes high demands on the long-term activity of electrocatalysts and electrode support materials. To cross the “Rubicon” and in a deterministic manner claim that we developed principles of rational catalyst design, we need first to comprehend the determinants of electrocatalytic activity as well as character of their time evolution. How reliable are reported activity and stability trends, could we interrelate activity and stability, and how meaningful that relation really is are some of the important questions that have to be tackled in building of a more comprehensive view on critically important anodic oxygen evolution.

Theoretical Study on CO2 Hydrogenation Mediated by Ru-PNP Pincer Complexes: An Implication Towards Rational Catalyst Design

Catalytic CO2 reduction mediated by Ru-PNP pincer complexes has been studied using density functional theory (DFT). Calculations clearly reveal that modification of the PNP pincer framework by introducing planar conjugation in the backbone improves the catalytic efficiency. Activation strain model reveals that reduction of strain in the transition states with modified PNP framework associated with the insertion of CO2 molecule is responsible for lowering the activation barrier. Calculations also reveal that electron withdrawing substituents at the PNP ligand improves the catalytic performance.

Rational catalyst design for oxygen evolution under acidic conditions: strategies toward enhanced electrocatalytic performance

Several catalyst design strategies for enhanced OER performance under acidic conditions were summarized, which could provide guidance for the synthesis of more efficient OER electrocatalysts.

A quantitative multiscale perspective on primary olefin formation from methanol

Our quantitative multi-scale perspective on the formation of the first C–C bond decouples the adsorption, desorption, reaction, and mobility of species and provides new insights that could guide rational catalyst design.

Rational catalyst design for CO oxidation: a gradient-based optimization strategy

In this work, we proposed a gradient-based optimization strategy for rational catalyst design.

Toward rational catalyst design for partial hydrogenation of dimethyl oxalate to methyl glycolate: a descriptor-based microkinetic analysis

A descriptor-based microkinetic analysis has been performed to provide a basis for the catalyst screening for DMO hydrogenation to MG.