Fig. 6: Computation of the biaxial strain effect on water adsorption and hydrogen evolution.
From: Biaxial strain induced OH engineer for accelerating alkaline hydrogen evolution
a Calculated \({\Delta {{{\rm{G}}}}}_{{{{{\rm{H}}}}}_{2}{{{\rm{O}}}}}\) values of various Mo coordination numbers. b Comparation of \({\Delta {{{\rm{G}}}}}_{{{{{\rm{H}}}}}_{2}{{{\rm{O}}}}}\) values between different Mo configurations and strain dimension with (with OH) and without OH− (without OH) adsorption. c Model of H2O adsorption on B-3Mo-OH. d Calculated \({\Delta {{{\rm{G}}}}}_{{{{{\rm{H}}}}}^{*}}\) for U-5Mo-OH, B-5Mo-OH, B-4Mo-OH, and B-3Mo-OH. e, f The H* adsorbed optimized structures of B-4Mo and B-4Mo-OH, respectively. g The charge density difference plot of B-4Mo-OH. h Calculated pDOS of Mo-3d band and H-1s band. i Schematic of the tandem process (coexistence of 3Mo and 4Mo) for alkaline HER on the B-MoSe2. For the name of sample, the number before Mo is the coordination number of Mo; U and B presents uniaxial and biaxial strain, respectively; the OH after Mo indicates the OH adsorption on MoSe2.
