论文标题
海克洛特硼硼级量子点中氢进化反应的密度功能理论研究
Density Functional Theory Study of the Hydrogen Evolution Reaction in Haeckelite Boron Nitride Quantum Dots
论文作者
论文摘要
为了满足能源需求不断上升并处理即将到来的全球气候变化，已经引起了环保，可再生和丰富的能源资源的主要研究关注。由于其非碳基能量和通过清洁能源的生产，氢扮演着理想和重要的作用。在这项工作中，我们探索了新预测的Haeckelite硝酸硼量子点（Haeck-BNQD）的催化活性，该量子点（Haeck-BNQD）是由无限BN纸构建的，用于其在氢生产中的利用。使用Gaussian16包装，使用Haeck-BNQD的密度功能理论计算，使用混合B3LYP和WB97XD功能，以及6-31G（D，P）基集，研究Haeck-BNQD的几何形状优化，电子和吸附机制。在Haeck-BNQD的催化性能中，氢原子的密度，状态的密度，状态的密度，氢原子的吸附能量，Mulliken种群，Mulliken种群，gibbs自由能，工作功能，过度电位等等，在Haeck-BNQD的催化性能的上下文中，诸如均匀的氢原子的密度，状态吸附能，穆利肯种群，gibbs自由能，工作功能，超电位函数等许多物理量。根据我们的计算，我们预测，在正方形或Haeck-BNQD的正方形或八块之上，将获得最佳的催化性能。我们希望我们对Haeck-BNQD上最活跃的催化位点的预测将在以后的实验中进行测试。
To satisfy rising energy needs and to handle the forthcoming worldwide climate transformation, major research attention has been drawn to environmentally friendly, renewable, and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon-based energy and production through clean energy. In this work, we have explored the catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6- 31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, the density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analyzed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of the most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.
