Key Lab for Anisotropy and Texture of Materials;
School of Materials Science and Engineering;
Northeastern University;
Shenyang 110819;
China;
Advanced Institute for Materials Research(WPI-AIMR);
Tohoku University;
Sendai 980-8577;
Japan;
Shanghai Synchrotron Radiation Facility;
Shanghai Advanced Research Institute;
Chinese Academy of Sciences;
Shanghai 201204;
China;
B-based metal-free materials; Nitrogen reduction reaction; Ammonia synthesis; Density functional theory; Catalyst design;