Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some m...
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Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.
近年来,单原子催化剂(Single Atom Catalyst,简称SAC)由于具有较高的原子利用率和特殊的催化活性,在多相催化领域中引起了人们广泛的关注。但尺寸的减小使低配位金属原子的表面自由能增大,极易发生团聚,从而导致催化剂失活,因此SAC的制...
详细信息
近年来,单原子催化剂(Single Atom Catalyst,简称SAC)由于具有较高的原子利用率和特殊的催化活性,在多相催化领域中引起了人们广泛的关注。但尺寸的减小使低配位金属原子的表面自由能增大,极易发生团聚,从而导致催化剂失活,因此SAC的制备是当前的挑战性问题。目前通常采用共沉淀或浸渍法等使金属单原子直接嵌入金属或金属氧化物等载体骨架中,但对实验的条件不好把握。最近,郑南峰课题组通过光化学方法在TiO2表面嫁接乙二醇,进而使单原子Pd负载在表面上,在催化加氢反应中表现出较
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