Photocatalytic Mechanism of Different Volatile Organic Compounds on Original C2N and Three Different Fe-doped C2N Monolayers a DFT Study-Table data

Table 1.The comparison of the atomic charges of the pristine/Fe-doped C2N system obtained by Mulliken population analysisTable 2. Calculated lattice parameters, cohesive energy and the band gap values of pristine C2N and three different Fe-doped C2N monolayerTable 3. The corresponding Fermi level, band edge positions with respect to absolute vacuum scale and normal hydrogen electrode.Personal data, please indicate the source if you want to use it.

表1. 通过马利肯布居分析（Mulliken population analysis）得到的原始/铁掺杂C2N体系的原子电荷对比
表2. 原始C2N及三种不同铁掺杂C2N单层的计算晶格参数、内聚能与带隙值
表3. 对应费米能级、相对于绝对真空能级与标准氢电极的能带边位置
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