Establishing selectivity-property relationships in the oxidative coupling of methane through combining statistical data analysis with reliable catalyst testing and characterization

甲烷（OCM）与c2 -碳氢化合物（C2H6和C2H4）的氧化偶联是甲烷增值的一个有吸引力的机会。它还没有商业化，因为目标碳氢化合物比甲烷更容易反应，因此被氧化成碳氧化物。为了在增加CH4转化率的同时抑制这些不良反应，需要新的催化剂或替代操作条件。这可以通过建立催化剂性能和组成/性质之间的基本关系来实现。因此，我们的主要目标是检查探索性数据分析建立真实关系的潜力。为了从这种分析中获益，重要的是生成可靠的实验数据。由此获得的消耗和形成速率将用于相关和回归树分析，以确定活性选择性和催化剂组成/性质之间所需的关系。另一个重要的目的是阐明H2O和CO2对CH4转化和c2选择性的影响，因为它们在文献中没有得到充分的研究，但有可能提高预期的性能。为了达到项目目标，我们将采用多学科方法，包括(i)对以前的文献数据和本提案中获得的数据进行统计分析，（ii）利用这些知识进行催化剂合成，（iii）通过互补技术进行详细表征，（iv）机理和动力学测试，(v)以及操作测试。此外，我们将利用无o2 OCM的潜力，即甲烷和空气交替进料/脉冲，但在CH4中存在H2O和/或CO2，以提高CO2选择性。

The oxidative coupling of methane (OCM) to C2-hydrocarbons (C2H6 and C2H4) is an attractive opportunity for methane valorization. It is yet non-commercialized as the target hydrocarbons are more reactive than methane and therefore oxidized to carbon oxides. To suppress these undesired reactions when increasing CH4 conversion, new catalysts or alternative operation conditions are required. This can be achieved through establishing fundamental relationships between catalyst performance and composition/property.Thus, our primary objective is to check the potential of exploratory data analysis for establishing truthful relationships. To profit from such analysis, it is important to generate reliable experimental data. So-obtained consumption and formation rates will be used for correlation and regression trees analysis for identifying the required relationships between activity-selectivity and catalyst composition/property. Another important aim is to elucidate effects of H2O and CO2 both on CH4 conversion and C2-selectivity as they were not thoroughly enough investigated in literature but open possibilities for improving the desired performance.For reaching project aims, we will follow a multidisciplinary approach including (i) statistical analysis of previous literature data and those obtained in the present proposal for catalyst design, (ii) using this knowledge for catalyst synthesis and (iii) detailed characterization by complementary techniques, (iv) mechanistic and kinetic tests, (v) as well as operando tests. In addition, we will exploit the potential of O2-free OCM, i.e. alternating feeding/pulsing of methane and air, but in the presence of H2O and/or CO2 in CH4 for improving C2-selectivity.