Nitrogen vacancy (NV) centers in proximity of diamond surfaces are promising nanoscale quantum sensors. However, their coherence properties are negatively affected by magnetic and electric surface noise, whose origin and detailed impact have remained elusive. Using atomistic models of diamond surfaces derived with density functional theory, together with decoherence time calculations with cluster correlation expansion methods, we quantify the effects of surface crystallographic orientation and functionalization, and of the density of unpaired electrons on the NV Hahn-echo time ($T_2$). We determine a crossover depth at which $T_2$ ceases to be limited by surface-nuclear spins and recovers the bulk-limited value. We find that for static surface-electron baths, the ratio between the NV depth and the separation between surface electron spins determines a transition from fast-fluctuating to quasi-static noise, leading to a dependence of $T_2$ on orientation for specific surfaces. We also find that the modulation of $T_2$ by spin-phonon relaxations lead to motional‐narrowing at sub-microseconds relaxation times. Importantly, our calculations show that it is only when accounting for the surface spin in-sequence hopping that measured $T_2$ values as a function of depth can be reproduced, thus highlighting the importance of hopping-mediated models to describe the surface spin noise affecting NV sensors. Overall, our work provides clear guidelines for engineering diamond surfaces to achieve enhanced NV coherence for quantum sensing and information processing applications.

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• Nitrogen vacancy centers in diamond
• Open quantum systems & decoherence
• Point defects
• Quantum coherence & coherence measures
• Quantum information with solid state qubits
• Quantum sensing
• Quantum simulation
• Surfaces
• Ab initio calculations