B. Yang, R. Burch, C. Hardacre, G. Headdock, and P. Hu, Understanding the Optimal Adsorption Energies for Catalyst Screening in Heterogeneous Catalysis, ACS Catal., 2014, 4, 182-186
B. Yang, R. Burch, C. Hardacre, P. Hu and P. Hughes, Mechanistic Study of 1, 3-Butadiene Formation in Acetylene Hydrogenation over the Pd-Based Catalysts Using Density Functional Calculations, J. Phys. Chem. C, 2014, 118, 1560-1567
B. Yang, R. Burch, C. Hardacre, P. Hu and P. Hughes, Selective Hydrogenation of Acetylene over Pd-Boron Catalysts: A Density Functional Study, J. Phys. Chem. C, 2014, 118, 3664-3671
B. Yang, X.-Q. Gong, H.-F. Wang, X.-M. Cao, J. Rooney and P. Hu, Evidence to Challenge the Universality of the Horiuti-Polanyi Mechanism for Hydrogenation in Heterogeneous Catalysis: Origin and Trend of the Preference of a Non-Horiuti-Polanyi Mechanism, J. Am. Chem. Soc., 2013, 135, 15244-15250 (Highlighted by Nature China, Catalysis: A new way to bind)
B. Yang, R. Burch, C. Hardacre, G. Headdock, and P. Hu, Influence of Surface Structures, Subsurface Carbon and Hydrogen and Surface Alloying on the Activity and Selectivity of Acetylene Hydrogenation on Pd Surfaces: a Density Functional Theory Study, J. Catal., 2013, 305, 264-276
B. Yang, R. Burch, C. Hardacre, G. Headdock, and P. Hu, Origin of the Increase of Activity and Selectivity of Nickel Doped by Au, Ag, and Cu for Acetylene Hydrogenation, ACS Catal., 2012, 2, 1027-1032