Porous Boron Nitride with Tunable Pore Size.
On the basis of a global structural search and first-principles calculations, we predict two types of porous boron-nitride (BN) networks that can be built up with zigzag BN nanoribbons (BNNRs). The BNNRs are either directly connected with puckered B (N) atoms at the edge (type I) or connected with sp(3)-bonded BN chains (type II). Besides mechanical stability, these materials are predicted to be thermally stable at 1000 K. The porous BN materials entail large surface areas, ranging from 2800 to 4800 m(2)/g. In particular, type-II BN material with relatively large pores is highly favorable for hydrogen storage because the computed hydrogen adsorption energy (-0.18 eV) is very close to the optimal adsorption energy (-0.15 eV) suggested for reversible hydrogen storage at room temperature. Moreover, the type-II materials are semiconductors with width-dependent direct bandgaps, rendering the type-II BN materials promising not only for hydrogen storage but also for optoelectronic and photonic applications.
†Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, 536 Hamilton Hall, Lincoln, Nebraska 68588, United States.
Jun
J
Dai
‡CAS Key Lab of Materials for Energy Conversion, Department of Materials Science and Engineering and Hefei National Lab for Physical Science at Microscale, University of Science and Technology of China, Jinzhai Road 96, Hefei, Anhui 230026, China.
Xiaojun
X
Wu
§Department of Chemical Physics and Hefei National Lab for Physical Science at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Jinlong
J
Yang
†Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, 536 Hamilton Hall, Lincoln, Nebraska 68588, United States.|§Department of Chemical Physics and Hefei National Lab for Physical Science at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Xiao Cheng
XC
Zeng
direct bandgap semiconductor; global structure search; hydrogen storage; porous boron nitride network