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The electron affinities of the isomer XC6H4CH2/ XC6H4CH2- (X=F, Cl, Br) species have been determined using seven density functional theory (DFT) methods. The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities are obtained at the DZP++ BPW91, BP86, and B3LYP level of theory. The BPW91 methods are the closest to the experiment values; The BHLYP method predicts the smallest EAad and B3P86 method predicts the largest EAad, which are the worst reliable methods. In addition, for a given halogen substituent, the meta isomer has the largest electron affinity and the para isomer has the smallest. 相似文献
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文章基于金属半导体的可见光催化技术,在去除大气环境污染物方面的相关研究中,对研究进展进行了综述。金属半导体光催化材料,包括:TiO2、Bi2O3、InMO4、钛酸铋复合基材料等,半导体光催化技术作为一种环保的新技术,在降解污染物方面具有诸多优点,如:降解没有选择性,不会产生二次污染;可以降低能量和原材料的消耗;光催化剂具有廉价、无毒、稳定,以及可以重复利用等特点。相关技术在抗菌、防腐、净化空气、改善水质及优化环境等方面具有巨大的社会效益和经济效益,以及广阔的应用前景。文章基于改性金属复合可见光催化材料的制备及应用,对可见光催化技术的相关研究成果进行梳理,在深入总结可见光催化领域先进研究成果的同时,讨论了光催化技术在可见光降解方面的发展与挑战,为后续可见光催化技术在环境治理和生态风险防控等方面提供理论依据和支撑。 相似文献
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研究了2,6-二氨基吡啶(DAPD)与金属离子作用前后的荧光光谱和吸收光谱。结果表明,在加入过渡金属离子后,其发射光谱和吸收光谱产生红移,且光谱强度随金属离子浓度的加大而增强;但加入K+,Na+,Mg2+,Ca2+,Pd2+等金属离子后,DAPD无响应。根据Irving-Williams顺序,以过渡金属中络合能力较强的Cu2+为代表,考察了其对DAPD吸收光谱及荧光光谱的影响。Cu2+浓度在2.5×10-7~3.5×10-6mol/L范围内与荧光强度呈线性关系,求算出DAPD与Cu2+的结合比为2∶1。比 相似文献
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