Density functional theory (DFT), in conjunction with slab models, has become the main tool for doing computational catalysis, which has significantly enhanced our understanding of many catalytic processes. However, due to the scarcity of clean and reliable experimental data on surfaces, the theoretical methods employed to explore heterogeneous catalytic mechanisms are usually not well validated. The performance of the methods is always checked by how well the mechanisms one finds fit into the chemical intuition and how good the internal consistency of the mechanisms can be.In this contribution, we focus on methodology developments. We try to address two challenging issues in DFT simulations of heterogeneous catalysis with slab models: (1) How reliable are the popular DFT functionals such as PBE or B3LYP? (2) How sensitive are the predicted reaction mechanisms to the choice of different models for the catalytic centers at authentic ambient conditions?Acknowledgement.  This work was supported by NSFC (Grant Nos. 21133004, 91027044) and the Ministry of Science and Technology (Grant Nos. 2013CB834606, 2011CB808505).References(1) Zhang, I. Y.;  Xu, X. ChemPhysChem., 2012 , 13 (6), 1486.(2) Li, H. P.; Fu, G.; Xu, X. Phys. Chem. Chem. Phys., in press, DOI:10.1039/C2CP43176A.

How well can we do computational heterogeneous catalysis? A caveat

246th National Meeting (2013)

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