This manuscript presents a systematic DFT study on Li nucleation on different Li metal facets and defective surfaces. The work is technically sound and the findings on fluorine defects are potentially instructive. However, several mechanistic concerns, including the apparent contradiction with recent experimental findings and the physical relevance of the defect models, require further clarification. I therefore recommend major revision, with detailed comments provided below.

1. A major concern is that the central conclusion of this DFT study appears to contradict recent high profile experimental work. This conclusion states that the Li(110) surface promotes dendrite formation due to the stability of Li4 clusters. For instance, Li et al. (Joule 10, 102470, 2026) demonstrated that cryogenically rolled Li foils with a strong (110) texture deliver exceptional rate performance and uniform Li deposition, attributing this to the low diffusion barrier on the (110) plane. Likewise, Zhao et al. (Nat. Commun. 12, 6034, 2021) reported that Li electrodeposits on the (110) facet exhibit lower nucleation overpotential and higher reversibility compared to other facets. These experimental observations consistently point to the (110) surface as beneficial for suppressing dendrites, whereas the present work arrives at the opposite conclusion. The authors should explicitly address this apparent discrepancy in the revised manuscript and clarify whether their atomistic findings can be reconciled with the experimental consensus, and if so, under what conditions.
2. The authors have made a commendable effort in Section 3.3 to bridge the gap between idealized surface models and realistic battery interfaces by investigating O, N, and F defects that correspond to common SEI constituents. However, my concern regarding the physical relevance of the defect models remains unaddressed, specifically whether isolated O/N/F atoms on a bare Li surface adequately represent defects originating from a complex SEI layer. I would appreciate the authors' clarification on this point.

The manuscript can be published.