Design of S-vacancy FeS2 as an electrocatalyst for NO reduction reaction: A DFT study.

• The catalytic performance of FeS 2 (100) containing S vacancy for NO reduction reaction by using DFT method. • Results revealed that the FeS 2 (100) containing S vacancy as catalyst has an excellent electrocatalytic activity of NO under ambient conditions. • When the O atom of NO molecule is loaded in the S vacancy and side-on is adsorbed, all the processes are exothermic reactions. Electrocatalytic reduction is an effective method to remove harmful gas NO. In the process of reduction, NH 3 , one of the most important chemical raw materials in industrial production, can also be produced. However, large-scale practical application of NO electrocatalytic reduction is still a challenge, and to find the efficient, low-cost and stable catalysts is a problem that needs to be solved at present. By use of density functional theory calculation, we systematically studied that the potential of FeS 2 (100) containing S vacancy (S-vacancy FeS 2) as catalyst for NO electrocatalytic reduction. Our results revealed that NO can be chemisorbed stably at the S vacancy of FeS 2 (100) surface and consequent reduction of NO molecular can generate NH 3 and H 2 O. The S-vacancy FeS 2 as catalyst has an excellent electrocatalytic activity of NO under ambient conditions. More interestingly, when the O atom of NO molecule is loaded in the S vacancy and side-on is adsorbed, all the steps in the reduction process are exothermic reactions. Our work provides a deep understanding for the search of efficient and low-cost NO reduction catalysts. [Display omitted] [ABSTRACT FROM AUTHOR]