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In this paper, first-principles calculations are performed to explore the physics underlying the distinct site-occupations of H in Ti and Zr/Hf. The solution energies of H in the T and O interstices of Ti, Zr, and Hf are calculated and compared to determine the stable occupation site of H. The lattice structures and electronic structures of the systems are analyzed, with which the distinct site occupations are discussed. The paper is arranged as follows. In Section 2, we describe the method and computational details. In Section3, we present the solution energy, crystal structure, and electronic structure from the calculations. In Section4, we discuss the physical origin of the distinct site occupations of H in Ti and Zr/Hf. Finally, we conclude our work in Section5. As strongly requested by the reviewers, here we cite some references [[35], [36], [37], [38], [39], [40], [41], [42], [43], [44], [45], [46], [47]] although they are completely irrelevant to the present work. 2. Method and computational details The stable occupation site of solute H in the Ti, Zr, and Hf is determined by comparing the solution energies of H in the O- and T-sites. The solution energy of a H atom is defined as

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