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

Abstract

Electrocatalytic reduction is an effective method to remove harmful gas NO. In the process of reduction, NH3, 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 FeS2 (100) containing S vacancy (S-vacancy FeS2) as catalyst for NO electrocatalytic reduction. Our results revealed that NO can be chemisorbed stably at the S vacancy of FeS2 (100) surface and consequent reduction of NO molecular can generate NH3 and H2O. The S-vacancy FeS2 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.