【摘 要】
：
膜技术在氢气纯化领域已经得到了广泛的应用.在本项工作中,基于密度泛函理论对二维g-C3N3材料在作为氢气分离膜应用方面做了充分的计算研究.首先对g-C3N3的结构进行了优化,并
【机 构】
：
南开大学新能源材料化学研究所,天津300071
【出 处】
：
第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
膜技术在氢气纯化领域已经得到了广泛的应用.在本项工作中,基于密度泛函理论对二维g-C3N3材料在作为氢气分离膜应用方面做了充分的计算研究.首先对g-C3N3的结构进行了优化,并计算了声子谱以确保其稳定性以及化学合成可能性.进而,计算了H2以及杂质气体,如CO,N2,CH4的穿透率并进行了对比.与H2相比,其余杂质气体穿过g-C3N3均非常困难.非常高的H2穿透率与选择性使得g-C3N3二维材料在H2纯化领域的应用具有非常良好的前景.
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