Choi Jung Hoon, Choi Yoon Jeong, Lee Jung Woo, Shin Weon Ho, Kang Jeung Ku
NanoCentury & EcoEnergy KIs and Department of Materials Science & Engineering, Korea Advanced Institute of Science and Technology, Daejeon, 305-701, Republic of Korea.
Phys Chem Chem Phys. 2009 Jan 28;11(4):628-31. doi: 10.1039/b816668d.
Metal-organic frameworks (MOFs) have recently received much attention as promising candidates for gas storage, chemical separation, and heterogeneous catalysis. However, the applicability of MOFs remains limited due to their relatively large band gaps. Here, on the basis of first-principles theory study, it is demonstrated that this problem could be overcome by tailoring Zn2+ ions in MOFs with Co2+ ions while maintaining the same organic linkers. Density of states and molecular orbitals for MOFs with two elements, Zn and Co ions, show that band gaps ranging from semiconducting to metallic states can be obtained by tailoring the overlaps between the Co and Zn d-orbitals and the O and C p-orbitals.
金属有机框架材料（MOFs）作为气体储存、化学分离和多相催化的潜在候选材料，近来备受关注。然而，由于其相对较大的带隙，MOFs的适用性仍然有限。在此，基于第一性原理理论研究表明，在保持相同有机连接体的同时，用Co2+离子取代MOF中的Zn2+离子可以克服这一问题。含有Zn和Co两种元素离子的MOF的态密度和分子轨道表明，通过调整Co和Zn的d轨道与O和C的p轨道之间的重叠，可以获得从半导体到金属态的带隙。
