Dimakis Nicholas, Gupta Sanju, Wadud Razeen, Bhatti Muhammad I
Department of Physics and Astronomy, University of Texas Rio Grande Valley, Edinburg 78539, USA.
Department of Materials Science and Engineering, Pennsylvania State University, University Park 16802, USA.
Data Brief. 2022 Mar 13;42:108054. doi: 10.1016/j.dib.2022.108054. eCollection 2022 Jun.
The data presented in this paper refer to the research article "Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study". Here, we present the Density Functional Theory (DFT) data used to generate optimal geometries and electronic structure for the MoS/graphene heterostructure under strain, for dry and hydrated pristine and defect configurations. We also report DFT data used to obtain hydrogen Gibbs free energies for adsorption on the MoS monolayer and on graphene of the heterostructure. The DFT data were calculated using the periodic DFT code CRYSTAL17, which employs Gaussian basis functions, under the hybrid functionals PBE0 and HSE06. Moreover, we also report the data used for Quantum Theory of Atoms in Molecules (QTAIM) and Non-covalent Interaction (NCI) analysis calculations. These data were obtained using the optimized unit cell configurations from the periodic DFT and inputted to Gamess program, thus generating files that could be read by the Multiwfn program used for QTAIM and NCI calculations.
本文所呈现的数据参考了研究论文《应变下用于水分解制氢的干燥和水合缺陷二硫化钼/石墨烯双层异质结：第一性原理研究》。在此，我们展示了用于生成应变下MoS/石墨烯异质结构的最佳几何结构和电子结构的密度泛函理论（DFT）数据，涵盖干燥和水合的原始及缺陷构型。我们还报告了用于获取氢在异质结构的MoS单层和石墨烯上吸附的吉布斯自由能的DFT数据。DFT数据是使用周期性DFT代码CRYSTAL17计算得出的，该代码采用高斯基函数，在杂化泛函PBE0和HSE06下进行计算。此外，我们还报告了用于分子中原子量子理论（QTAIM）和非共价相互作用（NCI）分析计算的数据。这些数据是使用来自周期性DFT的优化晶胞构型获得的，并输入到Gamess程序中，从而生成可被用于QTAIM和NCI计算的Multiwfn程序读取的文件。
