有色金属科学与工程2024，Vol.15Issue(2)：158-166,9.DOI:10.13264/j.cnki.ysjskx.2024.02.002
基于第一性原理的Fe(111)/Al2O3(0001)界面稳定性研究
Stability of Fe(111)/Al2O3(0001)interface based on first principles
摘要
Abstract
Rare and precious metal catalysts have remarkable effects on methane decomposition,but the cost is high,so that it is an important task to explore low-cost catalysts to realize their industrialization and popularization.Iron-based catalysts have the advantages of high-temperature resistance,low price and good performance.At present,there is little research on the surface mechanism of iron-based catalysts,and there is still no unified view of catalyst interface composition and structural stability.In this study,based on density functional theory(DFT),the stability of the Fe(111)/Al2O3(0001)interface was studied by first principles,and the formation mechanism of the catalyst with different end faces was discussed.The results of surface energy,state density and differential charge density analysis showed that the adsorption energy and charge concentration at the O-terminal interface were greater than those at the interface of Al1 and Al2,and the charge accumulation around the O atom was obvious.Weak metal bonds were formed between Fe and Al at the interface of Al1 and Al2,while covalent,metallic and ionic bonds were formed between Fe and Al at the interface of the O terminal.The O terminal covalent bond strength was also higher than the Al1 and Al2 terminal interfaces.Therefore,the O-end Fe/Al2O3 catalyst was more tightly bound than other end faces,and would also show a better catalytic effect.The above research results provide a theoretical basis for preparing the interface formation mechanism of Fe/Al2O3 catalyst.关键词
密度泛函理论/表面能/金属催化剂/态密度/差分电荷密度Key words
density functional theory/surface energy/metal catalyst/density of states/differential charge density分类
矿业与冶金引用本文复制引用
王浦璠,邓道繁,陈果,张慧宁,廖春发..基于第一性原理的Fe(111)/Al2O3(0001)界面稳定性研究[J].有色金属科学与工程,2024,15(2):158-166,9.基金项目
国家自然科学基金地区基金资助项目(52064020) （52064020）
