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Performance of methane conversion solid catalyst is predicted by theoretical calculation


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IMAGE: Mole fraction along the reaction time (s) calculated by the reactor simulation. The inlet gas consisted of CH4, O2, and He (as inert gas). The total pressure was set to.
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Credit: Atsushi Ishikawa
Japanese researchers have developed a simulation method to theoretically estimate the performance of heterogeneous catalyst by combining first-principles calculation (1) and kinetic calculation techniques. Up to now, simulation studies mainly focused on a single or limited number of reaction pathways, and it was difficult to estimate the efficiency of a catalytic reaction without experimental information.
Atsushi Ishikawa, Senior Researcher, Center for Green Research on Energy and Environmental Materials, National Institute for Materials Science (NIMS), performed computation of reaction kinetic information from first-principles calculations based on quantum mechanics, and developed methods and programs to carry out kinetic simulations ....

Atsushi Ishikawa , Precursory Research For Embryonic Science , Strategic Basic Research Program , National Institute For Materials Science , Green Research On Energy , Senior Researcher , Green Research , Environmental Materials , National Institute , Materials Science , Basic Research Program , Precursory Research , Embryonic Science , Chemistry Physics Materials Sciences , Atomic Molecular Particle Physics , Atomic Physics , Molecular Physics , அட்சூஷி இஷிகாவா , மூலோபாய அடிப்படை ஆராய்ச்சி ப்ரோக்ர்யாம் , தேசிய நிறுவனம் க்கு பொருட்கள் அறிவியல் , பச்சை ஆராய்ச்சி ஆன் ஆற்றல் , மூத்தவர் ஆராய்ச்சியாளர் , பச்சை ஆராய்ச்சி , சுற்றுச்சூழல் பொருட்கள் , தேசிய நிறுவனம் , பொருட்கள் அறிவியல் ,