Blog

• 16.01.2012

Catalysis

The added value in the chemical industry is mainly affected by catalytic processes. Germany’s chemical industry recorded a turnover of 186.5 billion Euros in the year 2011. Simultaneously, 80 % of all chemical products are based on catalyzed syntheses that reduce the amount of resources and energy needed for its production. World-wide market opportunities for catalysts amounted to 16 billion dollars in the year 2007. The economic success of companies in the chemical industry is therefore highly dependent on innovative approaches of chemical process-optimization, which means the use of novel and efficient catalysts. The chemical industry in Germany invests a volume of 8.8 billion Euros in research and development (including the pharmaceutical industry). Despite newly developed products resulting from these research activities, revised production processes are achieved. Such revisions are reflected in the reduction of energy and resources amounting to 5.3 billion Euros. A limiting factor, however, is the high effort of human resources, materials and time to realize these revisions. Moreover, the probability of practically realizing the desired revisions to chemical processes is currently less than 20%.

Nowadays we are able to use quantum chemical simulations in order to perform research on chemical processes at the molecular level. These simulations help to identify and to understand the critical parameters affecting the reaction. Our team at the CreativeQuantum company offers a straight forward, target-oriented approach to you in order to optimize these processes. We additionally provide unique access to chemical and physical properties, which are hardly addressable by classical methods, and only with high experimental efforts. With the use of virtual screening procedures CreativeQuantum is able to identify and propose potential efficient catalysts, even prior to their expensive experimental evaluation and testing.

Homogenous Catalysts:

• Virtual screening of metals and ligands in arbitrary reaction stages :
  Activation barriers of arbitrary stages of chemical reactions can be screened by means of variations to the catalyst system. It is therefore shortly possible to identify the most promising combinations of metal and ligand which exhibit the lowest reaction barriers for a given stage of the reaction. By concentrating on the most promising candidates, time and laboratory efforts are greatly reduced.
• Effects of ligand-modifications to isolated reaction stages:
  In addition to proposing novel metal-ligand combinations, well-known and commonly used catalysts can be evaluated with respect to their optimization potential. In particular, the issue of derivatization can be studied in detail for this purpose.
• Screenings of asymmetric catalysts:
  Catalysts can be analyzed for asymmetric syntheses by means of virtual screenings. On the one hand, such screenings can be used to design new and efficient catalysts for the reaction of a given substrate. On the other hand, they can be utilized to determine how and to which amount the reaction parameters change if an arbitrary substrate reacts with a commercially used catalyst.
• Design of organic catalysts:
  Not only organometallic catalysts, but also pure organic catalysts (without a metallic active center) can be investigated. After having performed an analysis of all stages of the reaction, a systematic de-novo design of organo-catalysts is developed. The theoretical approach would incorporate the search for such specific catalysts (those that minimize the energy barriers along the reaction coordinate).

Heterogenous Catalysts:

• Arbitrary surface-processes at arbitrary surface-cuts:
  Chemical reactions have different reaction rates on different surfaces on heterogenous catalysts in general. Selective investigations regarding thermodynamics and kinetics of single reaction stages with defined catalyst surfaces are experimentally hard to perform and therefore scarce. With the support of quantum chemical simulations, arbitrary single surface sites can be modeled; thus disentanglement of intrinsic and extrinsic effects can be achieved. The thermodynamics and the kinetics of crucial stages in even complex reactions can hence be predicted.
• Screening of different metals and alloys:
  With the aid of virtual screenings, the reactivity of whole classes of substrates can be evaluated depending of the choice of heterogenous catalyst. For this purpose different metal or alloy surfaces can be investigated. The enormous number of combinations among the set of elements, alloy composition and type of surface makes it highly probable to find a promising candidate catalyst for a tailored reaction.
• Investigation of layered catalysts:
  Layered systems are good candidates for the development of new and specialized catalysts, since they exhibit even more combinatorial potential than pure metals, alloys or oxides. The virtual screening of such systems could for example be performed evaluating the adsorption strength of reactants as a function of the layer thickness. This information can be used to pre-select potential catalysts.

If you would like to benefit from the research methodologies of CreativeQuantum in a flexible way, we can provide the know-how and the equipment to realize stand-alone research topics (simulation service) and complex integrated research projects (contract research). Some of your possible questions may be addressed in the FAQ page, otherwise please do not hesitate to contact us.