A priori catalyst designs from reliable first principles simulations and emerging artificial intelligence tools are desired to accelerate materials development. In the context of upgrading biomass materials via deoxygenation reaction to value-added chemicals, molybdenum carbides (Mo2C) have been considered among the best and economically viable catalysts. One of the bottlenecks related to longer term stability of Mo2C catalysts is the susceptibility to surface oxidation, which requires the use of excess hydrogen for active site regeneration. By using dopants to tune the oxygen affinity of Mo2C surfaces, it is possible to design new doped Mo2C catalysts with desired reactivity and stability. Here, we first employed Density Functional Theory (DFT) to perform high-throughput calculations of oxygen binding energies (BEO) on various pristine and doped Mo2C surfaces. We evaluated a total of 20,177 oxygen adsorption structures consisting of 7 low Miller-index surfaces, 23 d-block elements as single-atom dopants, all possible surface terminations, dopant locations, and adsorption sites. We make the outputs including 1865 pristine and 18312 doped relaxed geometries from VASP simulations available here.