Simulations identify reconstructed BiVO4(010) surfaces with exposed, under-coordinated Bi atoms that spontaneously dissociate water, providing a mechanistic explanation for experimentally observed bismuth-rich reactive surfaces.
Complex Surface Reconstructions Solved by Ab Initio Molecular Dynamics
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Machine-Learning-Accelerated Surface Exploration of Reconstructed BiVO$_{4}$(010) and Characterization of Their Aqueous Interfaces
Simulations identify reconstructed BiVO4(010) surfaces with exposed, under-coordinated Bi atoms that spontaneously dissociate water, providing a mechanistic explanation for experimentally observed bismuth-rich reactive surfaces.