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A special issue on “Computational Design of Catalysts” appeared in the renowned journal Chemical Reviews

catalyst design, virtual Screening, quantum mechanics, catalysis, Review

Chemical Reviews, a renowned journal in the field of chemistry, published a special issue, with the focus on computational chemistry in the field of the design of catalysts (Chem. Rev. 2019, 119 (11), 6507 – 6768). This emphasises the importance computational chemistry has reached nowadays in the design of catalysts and the elucidation of reaction mechanisms.

Catalysis is an important source of technology-based efficiency improvement potential

quantum chemistry, research, chemistry, catalysis, CO2, carbon fixation, carbon recovery, co2 recovery

The reducing energy use and GHG emissions in the chemical sector highly depends on catalytic processes. Around 90% of chemical processes use catalysts for efficient production. Catalysis is an important source of technology-based efficiency improvement potential; indeed, the Technology Roadmap “Energy and GHG Reductions in the Chemical Industry via Catalytic Processes” shows an energy savings potential approaching 13 exajoules (EJ) by 2050 – equivalent to the current annual primary energy use of Germany.

Creativity rules

quantum chemistry, research, chemistry, catalysis, CO2, carbon fixation, carbon recovery, co2 recovery

What drives innovation? „Enterprises“ was the answer from 45% of the questioned participants. This answer is followed by „gouvernments“ and „universities“ with 18% and 17%, respectively. Creativity is the major origin for driving innovation, whereas the major barriers are the lack of funding, business culture, dullness or a weak management. „The surveyed Millenials acknowledge the advantage of the culture of innovation, but realize also discrepancies between the claims and reality – in particular with respect to support within companies. They believe more in the abilities of „young“ companies, rather than Gemany's traditional innovation-driving enterprises. Interesting: Only a fifth of those questioned, acknowledged tougher competition as main driver for innovation. On the contary, they focus on collaborative approaches“.

Interview with Nobel Prize Winner Prof. Ertl

quantum chemistry, research, chemistry, catalysis, CO2, carbon fixation, carbon recovery, co2 recovery

Within the frameworkof the opening of the "Gerhard Ertl Center" in Berlin in honor of Prof. Dr. Gerhard Ertl, we had the opportunity to interview the 2007 Nobel Prize laureate in Chemistry regarding the topic “catalysis and research”. He affirmed that catalysis plays a key role in the issues of energy, materials and environment. In particular, many problems of energy storage and hydrogen production still remain to be solved adequately . For the development of new catalysts, that are able of tackling these challenges, quantum chemical simulations are becoming increasingly important.

Chemistry 2030 in Germany and Europe

quantum chemistry, research, chemistry, catalysis, CO2, carbon fixation, carbon recovery, co2 recovery

The “Verband der Chemischen Industrie”, representing the business interests of 1,650 German chemical companies, has published a study on development pathways for the German Chemistry by 2030. To responsd to an intensifying global competition, the companys are supposed to: 1) increase their innovation efforts 2) focus on specialty chemicals 3) produce even more efficient 4) optimize the resource basis. As a research and development service provider, CreativeQuantum bases its unique technology on here. We help our customers with innovative methods to find solutions to this challenge at the molecular level.

Catalysis

quantum chemistry, research, chemistry, catalysis, CO2, carbon fixation, carbon recovery, co2 recovery

The chemical industry in Germany observed a turnover volume of 186.5 billions Euro in 2011. Catalysis in general plays a significant role in the generation of added value in the chemical industry. Of all chemical products, about 80% rely on catalytic processes, which enormously reduce the ressources and energy needed in their production. The economic success of companies in the chemical industry is thus highly dependent on innovative approaches of process-optimization.

Chemical Energy Storage

quantum chemistry, research, chemistry, catalysis, CO2, carbon fixation, carbon recovery, co2 recovery

Due to the upcoming change in the types of energy sources, the percentage of those energy sources with fluctuating power, such as solar and wind energy, will constantly increase. For the year 2020, an estimated storage capacity of 40 TWh electricity will be needed. With a storage capacity currently being at 0.05 TWh, exess electricity worth 40 million Euro had to be wasted by down-regulation in 2011. Acknowledging the amount of electricity and the variety of technical realizations, chemical storage of electric power presents the most attractive way to solve the issue of the missing storage capacities.

C-H Activation

quantum chemistry, research, chemistry, catalysis, CO2, carbon fixation, CH cleavage, CH activation

The synthesis of a variety of chemical compounds can be achieved by using basic reactants such as Ethane, Ethylene, Propane, Propene, Propylene, C4-Olefins, Benzene, Toluene and Xylene. The use of such basic compounds in the direct chemical synthesis is, however, challenging since the activation of C-H bonds is required. There are plenty of opportunities for the development of new and innovative catalysts. These would be able to efficiently activate basic chemical compounds for further functionalization. Such new catalysts would greatly enhance the productivity, economicity and the competitive capability of companies that produce standard chemical compounds.

CO2 Recovery

quantum chemistry, research, chemistry, catalysis, CO2, carbon fixation, carbon recovery, co2 recovery

The recovery of CO2 offers an excellent option for synthesizing basic chemical compounds without relying on crude oil or gas. However, recycling of CO2 is not able to reduce the atmospheric content of this gas. In addition, only small market opportunities for the use of CO2 in production processes exist. Based on innovative catalysts and improved production efficiency involving CO2 as reactant, future market opportunities can improve significantly.

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