Reactions catalyzed within inorganic and organic materials and at electrochemical interfaces commonly occur at high coverage and in condensed media, causing turnover rates to depend strongly on interfacial structure and composition, 14347-78-5, Name is (R)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methanol, SMILES is OC[C@H]1OC(C)(C)OC1, in an article , author is Zheng, Chaohe, once mentioned of 14347-78-5, Computed Properties of C6H12O3.
The microscopic oxidation mechanism of NH3 on CuO(111): A first-principles study
Understanding the oxidation of ammonia (NH3) over CuO surface and then the formation routes of N-2 and NOx is rather crucial to provide a favorable direction for the rational design of high-performance Cu-based oxygen carriers in chemical looping combustion (CLC) and CuO-containing catalysts in selective catalytic reduction (SCR). This study aims to investigate the reaction mechanisms of nitrogen-containing species using density functional theory (DFT) calculations. The potential dehydrogenation pathway is identified as NH3* -> NH2* + H* -> NH(1)* + 2H* -> N(2)* + 3H*, and the rate-determined step is the NH2* dehydrogenation. Additionally, we consider 10 dominating elementary reactions for the formation of N-2, NO, NO2 and N2O; two skeletal schemes of the NH3 oxidation under low or high temperature conditions are then proposed. Under the low temperature condition of SCR, the majority of gaseous N-2 comes from the Eley-Rideal reaction between NH2* fragment and gaseous NO, while the lateral recombination of N* to form N-2 might play a more crucial role under the high temperature condition of CLC. The high temperature and surface adsorbed oxygen provide positive impacts on the yield of gaseous NO and NO2, respectively. Finally, the effects of O-2 and H2O on the fate of nitrogen during heterogeneous reactions have also been determined.
But sometimes, even after several years of basic chemistry education, it is not easy to form a clear picture on how they govern reactivity! 14347-78-5, you can contact me at any time and look forward to more communication. Computed Properties of C6H12O3.
Reference:
Copper catalysis in organic synthesis – NCBI,
,Special Issue “Fundamentals and Applications of Copper-Based Catalysts”