Density functional theory (DFT) has been applied to study potential ammonia borane (AB) dehydrogenation pathways via new bifunctional ruthenium-based catalysts, alongside their computationally-designed iron-based counterparts (i.e., four catalysts), using the wB97XD (dispersion-included) functional. The efficiency of each catalyst was under scrutiny based on the addition of ammonia borane, with...

The hydrolysis of hemicellulosic oligosaccharides (OS) was investigated using acid-activated clays (prepared from natural Porto Santo montmorillonite clay) as catalysts. Acid activation was performed in HCl solution or with aluminium exchange. The clay catalysts were characterized by XRD, N2 adsorption isotherms, CEC, FTIR, titration of acid sites in water and adsorption of sugars and disacchar...

While the elegance and efficiency of enzymatic catalysis have long tempted chemists and biochemists with reductionist leanings to try to mimic the functions of natural enzymes in much smaller peptides, such efforts have only rarely produced catalysts with biologically interesting properties. However, the advent of genetic engineering and hybridoma technology and the discovery of catalytic RNA h...

Carbohydrates and natural products serve essential roles in nature, and also provide core scaffolds for pharmaceutical agents and vaccines. However, the inherent complexity of these molecules imposes significant synthetic hurdles for their selective functionalization and derivatization. Nature has, in part, addressed these issues by employing enzymes that are able to orient and activate substra...

Studies on the synthesis of esters of natural origin fatty acids (oleic acid) and a branched synthetic isostearic acid derived from oleic acid with commercially available selected higher polyols in the presence of homogeneous metallic catalysts have been carried out. The effects of the synthesis temperature, molar ratio and the catalysts amount have also been studied. It was shown that higher f...

Temporal Analysis of Products (TAP) investigation on Natural Gas-fueled Vehicle (NGV) catalysts provides information related to the nature of reaction steps involved over noble metals and at the metal-support interface. The determination of accurate kinetic parameters for methane adsorption from single pulse experiments and subsequent investigation of sequential surface reactions from alternati...

As stock of crude oil is limited, new resources for fuel and petrochemicals are required to be developed. Natural gas or biogas can be easily converted into methanol which can be converted into gasoline and olefins. This study uses zeolite catalyst (ZSM-5) and its modification by Ni to convert methanol to hydrocarbons (MTH). Catalysts are studied at different temperatures and at different loadi...

Antibody molecules elicited with rationally designed transition-state analogs catalyze numerous reactions, including many that cannot be achieved by standard chemical methods. Although relatively primitive when compared with natural enzymes, these catalysts are valuable tools for probing the origins and evolution of biological catalysis. Mechanistic and structural analyses of representative ant...

Artificial photosynthesis, modeled on natural light-driven oxidation of water in Photosystem II, holds promise as a sustainable source of reducing equivalents for producing fuels. Few robust wateroxidation catalysts capable of mediating this difficult four-electron, four-proton reaction have yet been described. We report a new method for generating an amorphous electrodeposited material, princi...

Asymmetric catalysis is a powerful component of modern synthetic organic chemistry. To further broaden the scope and utility of asymmetric catalysis, new basic concepts for the design of asymmetric catalysts are crucial. Because most chemical reactions involve bond-formation between two substrates or moieties, high enantioselectivity and catalyst activity should be realized if an asymmetric cat...