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The removal of AsH3 from synthesis gas is crucial to prevent methanol synthesis catalyst from poisoning. In this work, Ti-, Mn-, Fe-, Co-, Ni-, Cu-, and Ag-doped graphene were proposed and their adsorption capabilities for AsH3 and CO were investigated by DFT method. The optimized structures, adsorption energies, electron transfers, electron density difference, and density of states were thoroughly...
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