英语翻译An ideal gas law was adopted and the volume of the sampl

英语翻译
An ideal gas law was adopted and the volume of the sample was estimated to be 0.15 cm3,and need to be subtracted from the volume of chamber A in the calculations.The non-ideality of SO2 was accounted by using the compressibility factor of SO2,which is 0.99 under our experiment conditions.The activation procedure described above was repeated before proceeding to the next cycle of SO2 adsorption and desorption measurements.Based on our experimental observations,the Ni(bdc)(ted)0.5 can maintain its SO2 capacity after at least five full cycles of adsorption and desorption.
DFT calculations:The theoretical results presented in this manuscript were obtained using the van der Waals exchange and correlation functional vdW-DF25,26 as implemented in the Viennaab initio Simulation Package,VASP27-30.This functional has already been successfully applied to a number of similar studies,investigating small molecule adsorption in MOFs31-35.vdW-DF is able to accurately describe the weak van der Waals forces originating from non-local interactions.We simulated the loading and the co-adsorption of SO2 in M(bdc)(ted)0.5,with M= Ni,Zn.Projector augmented-wave (PAW) 36,37 theory combined with a plane-wave cutoff of 700 eV was used to describe the wave functions.The convergence threshold for the total energy was set to 1*10-8 eV,ensuring an accurate sampling of the complex potential energy surface of these MOFs.

采用的是理想气体定律,样品的体积估算约为0.15立方厘米,需要减去储气室A的体积.SO2的非理想性是采用SO2的压缩因子来计算的,该压缩因子在我们实验条件下为0.99. 上述的活化程序在下一循环的SO2吸附和脱附测定前要重复进行.根据我们的实验观察,Ni(bdc)(ted)0.5至少可以完成5次循环而的吸附和脱附能力不变.
DFT计算：本文所表达的理论结果是用Viennaab initio Simulation Package, VASP27-30 中的van der Waals的交换和关联的运行功能而获得的.该运行功能已经成功地应用与一系列类似的研究,包括研究MOF对小分子的吸附.31-35. vdW-DF能够精确地描述起因于非定域相互作用的弱van der Waals 力.我们模拟了在M(bdc)(ted)0.5 （M= Ni, Zn）中SO2的负载和共吸附.与在700 eV切断的平面波结合,投影增强波（PAW）理论用于表示波函数.总能量的收敛阈值为1*10-8 eV,以保证准确地测量这些MOF的复杂势能面.