Exploring HER activity on zigzag graphene/h-BN hetero nanoribbon

Abstract

Electrochemically inert graphene and h-BN can be made ‘active’ for hydrogen evolution reaction (HER) by forming a heterojunction between their 1D nanoribbons in zigzag configuration with mono-hydrogenated edges. We report here density functional theory (DFT) based first principles investigation of this novel system, where the C-atom at a particular site in the heterojunction region serves as active site. A systematic study has been carried out by changing the position and number of C-C and B-N units in the hetero nanoribbon of fixed width. Both odd and even number of width ribbons have been taken into consideration, in order to study the HER catalytic ability as a function of the ribbon width. Finally the catalyzing effect of various ribbons with different composition of C-C and B-N units has been demonstrated by free energy profile analysis.Electrochemically inert graphene and h-BN can be made ‘active’ for hydrogen evolution reaction (HER) by forming a heterojunction between their 1D nanoribbons in zigzag configuration with mono-hydrogenated edges. We report here density functional theory (DFT) based first principles investigation of this novel system, where the C-atom at a particular site in the heterojunction region serves as active site. A systematic study has been carried out by changing the position and number of C-C and B-N units in the hetero nanoribbon of fixed width. Both odd and even number of width ribbons have been taken into consideration, in order to study the HER catalytic ability as a function of the ribbon width. Finally the catalyzing effect of various ribbons with different composition of C-C and B-N units has been demonstrated by free energy profile analysis.