CAJ | 학술논문

提出了两个稳定的团簇B12Sc4和B12Ti4,基于理论计算,研究了它们的结构与储氢性质.结果发现,在这两个稳定的团簇中,过渡金属原子不会聚合在一起而影响它们对氢气的吸附.B12SC4最多可以吸附12个氢分子,达到7.25％(质量分数)的储氢量,它的平均每氢分子吸附能量为-10.5 kJ·mol-1.B12Ti4最多只能吸附8个氢分子,储氢量为4.78％,但其平均每氧分子吸附能量可达-50.2 kJ· mol-1进一步计算表明,即使在77 K,也需要很高的氢气压力才能使12个氢分子都吸附到B12Sc4上,电子结构分析表明,B12Ti4-nH2吸附结构中的Kubas 作用要大于相应B12Sc4-nH2结构中的Kubas作用.
제출료량개은정적단족B12Sc4화B12Ti4,기우이론계산,연구료타문적결구여저경성질.결과발현,재저량개은정적단족중,과도금속원자불회취합재일기이영향타문대경기적흡부.B12SC4최다가이흡부12개경분자,체도7.25％(질량분수)적저경량,타적평균매경분자흡부능량위-10.5 kJ·mol-1.B12Ti4최다지능흡부8개경분자,저경량위4.78％,단기평균매양분자흡부능량가체-50.2 kJ· mol-1진일보계산표명,즉사재77 K,야수요흔고적경기압력재능사12개경분자도흡부도B12Sc4상,전자결구분석표명,B12Ti4-nH2흡부결구중적Kubas 작용요대우상응B12Sc4-nH2결구중적Kubas작용.
The structures and hydrogen storage properties of two stable B12Sc4 and B12Ti4 clusters have been investigated using ab initio calculations.No metal atom clustering occurs in the clusters.The B12Sc4 hosts 12 H2 to achieve 7.25％ (mass fraction) hydrogen storage capacity with an average binding energy (ABE) of -10.4 kJ·mol-1 per H2,while the B12Ti4 can only host 8 H2 (4.78％,mass fraction) with a higher ABE (-50.2 kJ · mol-1 per H2).High hydrogen pressure is needed for B12Sc4 to hold 12 H2,even at 77 K.Electronic structure analysis indicates that the Kubas interaction in the B12Ti4-nH2 complex is much stronger than that in the B12Sc4-nH2 complex.