Ti-decorated graphitic-C 3 N 4 monolayer: A promising material for hydrogen storage
Ti-decorated graphitic-C 3 N 4 monolayer: A promising material for hydrogen storage
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DOI：
10.1016/j.apsusc.2016.06.019
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发表时间：
2016-11
影响因子：
6.7
通讯作者：
Weibin Zhang;Zhi-Jun Zhang;Fuchun Zhang;Woochul Yang
中科院分区：
文献类型：
--
作者：
Weibin Zhang;Zhi-Jun Zhang;Fuchun Zhang;Woochul Yang
通过密度泛函理论计算，提出了Ti修饰的石墨碳氮化物（g-C3 N4）单层膜作为一种有前途的高容量储氢材料体系。通过计算吸附能、电荷布居和电子态密度，分析了Ti修饰g-C3 N4的稳定性和氢吸附。Ti原子最稳定的装饰位置是三角形的N空穴ing-C3 N4，其吸附能为−7.58 eV。吸附态Ti原子的扩散能垒高达6.00 eV，阻止了Ti原子团簇的形成。由Ti吸附的多孔C3 N4的电子重新分布引起的电场显著增强了每个Ti原子上最多5个H2分子的氢吸附，平均吸附能为−0.30 eV/H2。在0 K时，相应的储氢量达到9.70 wt%.此外，根据分子动力学模拟，预测在233 K时的氢容量为6.30 wt%，并且所有吸附的H2在393 K时释放。因此，Ti修饰的g-C3 N4单层被认为是一种有前途的储氢材料，由DOE建议用于商业应用。
Ti-decorated graphitic carbon nitride (g-C3N4) monolayer as a promising material system for high-capacity hydrogen storage is proposed through density functional theory calculations. The stability and hydrogen adsorption of Ti-decoratedg-C3N4is analyzed by computing the adsorption energy, the charge population, and electronic density of states. The most stable decoration site of Ti atom is the triangular N hole ing-C3N4with an adsorption energy of −7.58 eV. The large diffusion energy barrier of the adsorbed Ti atom of ∼6.00 eV prohibits the cluster formation of Ti atoms. The electric field induced by electron redistribution of Ti-adsorbed porousg-C3N4significantly enhanced hydrogen adsorption up to five H2molecules at each Ti atom with an average adsorption energy of −0.30 eV/H2. The corresponding hydrogen capacity reaches up to 9.70 wt% at 0 K. In addition, the hydrogen capacity is predicted to be 6.30 wt% at 233 K and all adsorbed H2are released at 393 K according to molecular dynamics simulation. Thus, the Ti-decoratedg-C3N4monolayer is suggested to be a promising material for hydrogen storage suggested by the DOE for commercial applications.