2 papers
cond-mat.mtrl-sci2023
Enhancing carrier transfer properties of Na-rich anti-perovskites, Na4OM2 with tetrahedral anion groups: an evaluation through first-principles computational analysis
Shenglin Xu, Qinfu Zhao, Ronglan Zhang +2
The practical application of Na-based solid-state electrolytes (SSEs) is limited by their low level of conduction. To evaluate the impact of tetrahedral anion groups on carrier mig…
cond-mat.mtrl-sci2023
Coordination Engineering in Zirconium-Nitrogen-Functionalized Materials for N2 Reduction: A First-Principles Simulation
Jianpeng Guo, Hao Luo, Qinfu Zhao +5
Coordination engineering was employed to optimize the coordination environment of the Zr atom anchored on the porphyrins (PP). Five promising ZrPP-A candidates as electrocatalysts…