Two-dimensional transition metal borides as highly efficient N2 fixation catalysts

Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

“…To further explore the feasible catalytic mechanism of the NORR on M 2 B 2 MBenes, density functional theory (DFT) calculations were carried out, and our study showed considerable feasibility for the NORR via the MBene surface. [18] Our theoretical calculation results reveal that a highly efficient NORR toward NH 3 can be achieved on Hf 2 B 2 , Nb 2 B 2 , Ta 2 B 2 , Ti 2 B 2 , and Zr 2 B 2 , with relatively low limiting potentials of −0.17, −0.11, −0.01, −0.16, and −0.25 eV, respectively. Furthermore, they also demonstrated small limiting potentials for the formation of byproducts (such as N 2 O and N 2 ) on other MBene compounds.…”

“…To further explore the feasible catalytic mechanism of the NORR on M 2 B 2 MBenes, density functional theory (DFT) calculations were carried out, and our study showed considerable feasibility for the NORR via the MBene surface. [ 18 ]…”

Progress, Challenges, and Opportunities in the Synthesis, Characterization, and Application of Metal-Boride-Derived Two-Dimensional Nanostructures

“… A recent pioneering discovery has demonstrated the boron-driven fixation and reduction of dinitrogen (N 2 ), making boron the first known metalloid electrocatalyst for facilitating the nitrogen reduction reaction (NRR). DFT-based calculations have also predicted that a 2D-boron monolayer can catalyze the electrochemical conversion of N 2 into ammonia at room temperature . Driven by this interest in harnessing the N 2 fixation and reduction activity of boron, a recent first-principles calculation has indicated the efficacy of different 2D transition-metal borides for efficient NRR catalysis . This enhanced NRR catalytic activity of 2D transition-metal borides is broadly attributed to their metallic band structures, coupled with high thermal and chemical stability.…”

“…98 Driven by this interest in harnessing the N 2 fixation and reduction activity of boron, a recent first-principles calculation has indicated the efficacy of different 2D transitionmetal borides for efficient NRR catalysis. 143 This enhanced NRR catalytic activity of 2D transition-metal borides is broadly attributed to their metallic band structures, coupled with high thermal and chemical stability. The presence of delocalized electron density throughout transition-metal layers of 2D metal borides promotes the activation of the dinitrogen molecule.…”

Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C

“…18 Mo clusters and SACs, on the other hand, require a conducting/semi-conducting support for further usage as electrocatalysts. 19,20,22,27 In this regard, Mo-based 2D materials such as MoS 2 , 24,[28][29][30][31] MXenes (Mo 2 C) [32][33][34] and MBenes (Mo 2 B 2 ) 35,36 are appealing electrocatalysts owing to their high electrical conductivity and presence of active Mo metal centres. These 2D materials not only show high hydrophilicity, stability and conductivity but are interesting from the catalytic aspect of nitrogen reduction as the Mo metal is accessible to the nitrogen molecule.…”