Zr, Mo and W doped Vanadium oxide nanotube were considered as remarkable materials for hydrogen storage applications. Monte Carlo molecular simulation was performed to study the adsorption behavior of hydrogen molecules on Vanadium oxide nanotubes (VONTs). The effects of temperature, pressure and mole percent of hydrogen on adsorption capacity of VONTs were investigated to provide deep insight of adsorption behavior. The results represented that hydrogen adsorption is an increasing function of pressure and at about 50 MPa all three metal doped VONT has maximum hydrogen capacity. At 5 MPa and room temperature, the hydrogen capacities of Mo, W and Zr doped VONTs were 1.39, 0.88 and 1.43 w% respectively. With temperature increment up to room temperature, more reduction in initial hydrogen capacity were observed in Mo and Zr doped VONTs.

Evaluating hydrogen adsorption of Zr doped VONT from pure and hydrogen /nitrogen mixtures at 300 K indicated that under 2 Mpa, modifications in adsorption capacities were insignificant after N2 addition to the environment. Therefore, Zr doped VONT in hydrogen /nitrogen mixture environment can act as a capable adsorbent for Hydrogen storage system in comparison with Mo and W doped VONTs.

Zr，Mo和W掺杂的氧化钒纳米管被认为是用于储氢应用的杰出材料。进行了蒙特卡洛分子模拟研究了氢分子在氧化钒纳米管（VONTs）上的吸附行为。研究了温度，压力和氢的摩尔百分比对VONTs吸附容量的影响，以提供对吸附行为的深入了解。结果表明，氢吸附是压力的增加函数，在约50 MPa时，所有三种掺杂金属的VONT都具有最大的氢容量。在5 MPa和室温下，Mo，W和Zr掺杂的VONT的氢容量分别为1.39、0.88和1.43 w％。随着温度升高到室温，在掺Mo和Zr的VONT中观察到初始氢容量的更多降低。

在300 K下评估纯Zr和氢/氮混合物中Zr掺杂的VONT的氢吸附表明，在2 Mpa下，向环境中添加N2后，吸附容量的变化不明显。因此，与Mo和W掺杂的VONT相比，在氢/氮混合环境中掺Zr的VONT可以作为储氢系统的有效吸附剂。