It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied et al., Phys. Rev. B 91, 155419 (2015)) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages ($<0.004$). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals–inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals–density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within $\sim 5$ meV accuracy.

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评论“吸附在石墨烯多层膜上的氢原子动力学的理论研究”

结果表明，一过磁化的双层和多层石墨烯的理论预测（M. Moaied等人，物理评论乙 91，155419（2015））依赖于一个不正确的物理情景进行吸附，即，在其中H原子在石墨基质上无障碍吸附，并形成单体的无规吸附模式。相反，根据实验证据，H原子的粘附是一个活化过程，并且吸附受动力学控制，这在很大程度上受优先的粘附机制支配，该机制会导致除最小覆盖率之外的所有区域都具有稳定的非磁性二聚体（$<0.004$）。通过在范德华斯（van der Waals）的帮助下重新考虑氢原子的吸附能，使理论和实验协调一致，包括密度函数在内的适当计算基集叠加误差的函数。结果表明，今天的范德华斯-密度泛函理论预测的浅层物理吸附井与现有的实验数据非常吻合，并表明石墨烯中的氢原子吸附势垒高度为180 meV。$〜5$ meV精度。