Hillers-Bendtsen Andreas Erbs, Iuel Lunøe Dünweber Phillip Gustav, Olsen Lars Henrik, Mikkelsen Kurt V
Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen Ø 2100, Denmark.
J Phys Chem A. 2022 May 5;126(17):2670-2676. doi: 10.1021/acs.jpca.2c00950. Epub 2022 Apr 25.
We have investigated novel bicyclic diene molecular solar thermal energy storage systems that presently are the ones with the highest predicted energy density. Using a variety of different ab initio quantum chemical methods, we report storage energies, absorption spectra, and reaction barriers for the release of stored energy for a series of bicyclic dienes. The bicyclic dienes are all constructed by modifying the bridgehead of the well-known norbornadiene/quadricyclane (NBD/QC) system. In conclusion, we find it promising that it is possible to significantly amplify the storage energy of the NBD/QC system without seriously compromising other crucial properties by introducing simple modifications to the bridgehead.
我们研究了新型双环二烯分子太阳能热存储系统，目前这类系统是预测能量密度最高的系统。我们使用了各种不同的从头算量子化学方法，报告了一系列双环二烯的存储能量、吸收光谱以及释放存储能量的反应势垒。所有双环二烯都是通过修饰著名的降冰片二烯/四环烷（NBD/QC）体系的桥头构建而成。总之，我们发现通过对桥头进行简单修饰，在不严重损害其他关键性质的情况下，显著提高NBD/QC体系的存储能量是有前景的。
