陕西师范大学学报（自然科学版）2019，Vol.47Issue(1)：15-21,7.DOI:10.15983/j.cnki.jsnu.2019.01.103
费托催化剂η-Fe2C (011) 上CO吸附与活化行为
Adsorption and activation of CO onη-Fe2C (011) surface of Fischer-Tropsch synthesis catalyst
摘要
Abstract
Fe2C is discriminated as the active phase of the low-temperature Fischer-Tropsch synthesis (FTS).CO adsorption and activation on this catalyst is the key step during the Fe-based FTS.In order to gain insight to this process, spin-polarized density functional theory calculations were performed to investigate the CO adsorption and activation on both the perfect and defectiveη-Fe2C (011) surfaces.The calculated results show that the most stable configuration of CO adsorption is the top site binding with Fe atom, while the precursor state for CO dissociation is the3Fsite.The direct CO dissociation can hardly occur due to the high CO dissociation barrier, and the H-assisted CO dissociation via HCO intermediate is proposed to be as the dominant activation pathway.Furthermore, with the formation of C-vacant site, the 4Fsite works as the most stable adsorption and activation site, with largely decreases of direct CO dissociation barriers, leading to the similar overall CO activation energy barriers for both direct and H-assisted CO dissociation via formation of HCO.Therefore, they may occur simultaneously with the C-vacant site over theη-Fe2C (011) surface.关键词
DFT计算/η-Fe2C/CO吸附/CO活化Key words
DFT calculations/η-Fe2C/CO adsorption/CO activation分类
化学化工引用本文复制引用
宋楠,陈炳旭,段学志,周兴贵..费托催化剂η-Fe2C (011) 上CO吸附与活化行为[J].陕西师范大学学报（自然科学版）,2019,47(1):15-21,7.基金项目
国家自然科学基金 (21776077) （21776077）
上海市自然科学基金 (17ZR1407300) （17ZR1407300）
上海高校特聘教授 (东方学者) 岗位计划 （东方学者）
上海市青年科技启明星计划 (17QA1401200) （17QA1401200）
