• Origin of Chemisorption Energy Scaling Relations over Perovskite Surfaces 

      Li, Yang; Cheng, W; Sui, Zhi jun; Zhou, Xinggui; Chen, De; Yuan, Wei-kang; Zhu, Yi-an (Journal article; Peer reviewed, 2019)
      Rationally tailored perovskites ABO3 are promising substitutes for expensive noble-metal catalysts in heterogeneous catalysis. In this contribution, the BEEF-vdW + U method has been used to examine the adsorption of H, C, ...