Molecular-Level Insight into Selective Catalytic Reduction of NOx with NH3 to N-2 over a Highly Efficient Bifunctional V-alpha-MnOx Catalyst at Low Temperature

Xin, YingLi, HaoZhang, NanaLi, QianZhang, ZhaoliangCao, XiaomingHu, P.Zheng, LirongAnderson, James A.2019-04-222019-04-222018-06Xin, Y, Li, H, Zhang, N, Li, Q, Zhang, Z, Cao, X, Hu, P, Zheng, L & Anderson, J A 2018, 'Molecular-Level Insight into Selective Catalytic Reduction of NOx with NH3 to N-2 over a Highly Efficient Bifunctional V-alpha-MnOx Catalyst at Low Temperature', ACS Catalysis, vol. 8, no. 6, pp. 4937-4949. https://doi.org/10.1021/acscatal.8b001962155-5435http://hdl.handle.net/2164/12202This work was supported by the National Natural Science Foundation of China (Nos. 21477046, 21333003, and 21673072) and Key Technology R&D Program of Shandong Province (No. 2016ZDJS11A03). The authors also acknowledge computing time support from the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) under Grant No. U1501501.251189893engSDG 3 - Good Health and Well-beingnitrogen oxidesselective catalytic reductionbifunctional catalystdensity functional theorymechanismMANGANESE OXIDE CATALYSTSTOTAL-ENERGY CALCULATIONSTI AMORPHOUS OXIDESWAVE BASIS-SETACTIVE-SITESHYBRID CATALYSTSNITRIC-OXIDEMNOX-CEO2 CATALYSTREACTION-MECHANISMSUPERIOR CATALYSTQD ChemistryQDMolecular-Level Insight into Selective Catalytic Reduction of NOx with NH3 to N-2 over a Highly Efficient Bifunctional V-alpha-MnOx Catalyst at Low TemperatureJournal article10.1021/acscatal.8b0019686