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Tungsten carbide (WC) has received widespread attention as a new type of nonprecious metal catalyst for hydrogen evolution reaction (HER). However, it is still a challenge to improve the surface HER catalytic activity. In this work, the effects of different nonmetallic dopants on the catalytic activity and stabilities of WC (0001) surface for HER were studied by first principles methods. The effects of different types of non-metal (NM = B; N; O; P and S) and doping concentrations (ni = 25–100%)doi:10.3390/catal10111272 fatcat:nvfwenxuwfelpkqn3eil76defy