铁基氧化物NH3-SCR催化剂具备成本低廉、环境友好、中高温性能优异、抗SO2性能较强等优点，具有很大的应用潜力。我们结合实验表征与第一性原理计算，发现NO的活化对α-Fe2O3基催化剂上的NH3-SCR反应至关重要，该发现对于深入认识铁基NH3-SCR催化剂的工作原理和高性能铁基SCR催化剂的研发都具有重要意义。封面设计以不同反应路径的对比为切入点，将反应物到产物的不同反应路径具象化为通过电梯或楼梯登上楼顶的过程，生动地展现出了“遵循Langmuir-Hinshelwood机理的NO活化路径（电梯）比遵循Eley-Rideal机理的NH3活化路径（楼梯）明显更容易进行”的科学发现。
——高萌博士，中国科学院生态环境研究中心
Effective catalytic reduction of nitric oxide (NO) using ammonia (NH3) is an important technique towards abating nitrogen oxide (NOx) pollution from stationary and mobile sources. This study elucidated the reaction mechanisms of catalyst α-Fe2O3 (012) at the atomic level, which is important for developing additional Fe-based selective catalytic reduction catalysts as environmentally friendly and effective future alternatives.
利用氨（NH3）对一氧化氮（NO）进行有效催化还原，是减少固定和移动污染源氮氧化物（NOx）的重要技术。该研究在原子层面上详述了催化剂α-Fe2O3的反应机制。该研究有助于开发更多具环保优势的铁基催化剂。
—— Julie B. Zimmerman, Editor-in-Chief, Environmental Science &Technology
中国科学院生态环境研究中心
Reaction Pathways of the Selective Catalytic Reduction of NO with NH3 on the α-Fe2O3(012) Surface: a Combined Experimental and DFT Study
2021, Vol. 55, No. 16
https://pubs.acs.org/doi/10.1021/acs.est.1c01628
