CO Hydrogenation to Methanol over Cd/TiO Catalyst: Insight into Multifunctional Interface.

Supported metal catalysts have shown to be efficient for CO conversion due to their multifunctionality and high stability. Herein, we have combined density functional theory calculations with microkinetic modeling to investigate the catalytic reaction mechanisms of CO hydrogenation to CHOH over a recently reported catalyst of Cd/TiO. Calculations reveal that the metal-oxide interface is the active center for CO hydrogenation and methanol formation via the formate pathway dominates over the reverse water-gas shift (RWGS) pathway.

Utilizing Design of Experiments Approach to Assess Kinetic Parameters for a Mn Homogeneous Hydrogenation Catalyst.

Homogeneous hydrogenation catalysts based on metal complexes provide a diverse and highly tunable tool for the fine chemical industry. To fully unleash their potential, fast and effective methods for the evaluation of catalytic properties are needed. In turn, this requires changes in the experimental approaches to test and evaluate the performance of the catalytic processes.

Transient Supramolecular Hydrogels Formed by Aging-Induced Seeded Self-Assembly of Molecular Hydrogelators.

Here, transient supramolecular hydrogels that are formed through simple aging-induced seeded self-assembly of molecular gelators are reported. In the involved molecular self-assembly system, multicomponent gelators are formed from a mixture of precursor molecules and, typically, can spontaneously self-assemble into thermodynamically more stable hydrogels through a multilevel self-sorting process. In the present work, it is surprisingly found that one of the precursor molecules is capable of self-assembling into nano-sized aggregates upon a gentle aging treatment.

Operando Modeling of Multicomponent Reactive Solutions in Homogeneous Catalysis: from Non-standard Free Energies to Reaction Network Control.

Optimization and execution of chemical reactions are to a large extend based on experience and chemical intuition of a chemist. The chemical intuition is rooted in the phenomenological Le Chatelier's principle that teaches us how to shift equilibrium by manipulating the reaction conditions. To access the underlying thermodynamic parameters and their condition-dependencies from the first principles is a challenge.

Creation of Conductive Graphene Materials by Bacterial Reduction Using .

Graphene's maximized surface-to-volume ratio, high conductance, mechanical strength, and flexibility make it a promising nanomaterial. However, large-scale graphene production is typically cost-intensive. This manuscript describes a microbial reduction approach for producing graphene that utilizes the bacterium in combination with modern nanotechnology to enable a low-cost, large-scale production method.

Hydrogenation of Lactic Acid to 1,2-Propanediol over Ru-Based Catalysts.

The catalytic hydrogenation of lactic acid to 1,2-propanediol with supported Ru catalysts in water was investigated. The influence of catalyst support (activated carbon, γ-AlO, SiO, TiO, and CeO) and promoters (Pd, Au, Mo, Re, Sn) on the catalytic performance was evaluated. Catalytic tests revealed that TiO yields the best Ru catalysts.

Euler-Lagrange computational fluid dynamics for (bio)reactor scale down: An analysis of organism lifelines.

The trajectories, referred to as lifelines, of individual microorganisms in an industrial scale fermentor under substrate limiting conditions were studied using an Euler-Lagrange computational fluid dynamics approach. The metabolic response to substrate concentration variations along these lifelines provides deep insight in the dynamic environment inside a large-scale fermentor, from the point of view of the microorganisms themselves. We present a novel methodology to evaluate this metabolic response, based on transitions between metabolic "regimes" that can provide a comprehensive statistical insight in the environmental fluctuations experienced by microorganisms inside an industrial bioreactor.

Modeling of bacterial growth; formulation and evaluation of a structured model.

Models which consider changes in the composition of biomass in response to environmental changes are called Structured models. They provide a more comprehensive description of microbial behavior than unstructured models. Compared with the unstructured modeling efforts, very little has so far been done on the theory and practice of structured model building.