Computational screening of alloy catalysts for methane reforming processes

甲烷重整过程合金催化剂的计算筛选

• 批准号: 484867-2015
• 负责人: Singh, ChandraVeer
• 金额: $ 1.82万
• 依托单位: University of Toronto
• 依托单位国家: 加拿大
• 项目类别: Engage Grants Program
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=584590
• 关键词: Computational; screening; alloy; catalysts; methane

Synthesis gas is a key building block for the production of commodity chemicals and value-added products. Existing catalytic technologies to upgrade of methane via catalytic reaction of methane and carbon dioxide suffer from issues such as deposition of carbonaceous material and sulfur poisoning. This typically leads to a significant degradation in catalysts' performance over time, limiting their usage in industrial settings. Algaeneers Inc. is currently developing a novel heterogeneous catalyst to overcome these limitations, and have obtained promising experimental data. However, more research is needed to analyze the function of secondary promoters to increase the efficiency of coke removal, thus increasing catalyst life and overall efficiency. In this project, we will conduct computer simulations based in atomistic modeling techniques to screen and evaluate new catalyst promoters, their chemical state, and their efficacy in reducing issues mentioned above. Upon the completion of our studies, Algaeneers will fabricate the catalysts and evaluate for their durability for the processing of natural gas and biogas.

合成气是生产商品化学品和增值产品的关键组成部分。现有的通过甲烷和二氧化碳的催化反应来升级甲烷的催化技术遭受诸如碳质材料的沉积和硫中毒的问题。这通常会导致催化剂的性能随时间显著下降，限制了它们在工业环境中的使用。Algaeneers公司目前正在开发一种新的非均相催化剂来克服这些限制，并已获得有希望的实验数据。然而，需要更多的研究来分析辅助促进剂的功能，以提高焦炭去除效率，从而增加催化剂寿命和整体效率。在这个项目中，我们将进行基于原子模型技术的计算机模拟，以筛选和评估新的催化剂促进剂，它们的化学状态，以及它们在减少上述问题方面的功效。在我们的研究完成后，Algaeneers将制造催化剂，并评估其用于天然气和沼气加工的耐用性。