期刊
ACS CATALYSIS
卷 7, 期 1, 页码 494-500出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.6b02754
关键词
water splitting; surface Pourbaix diagrams; termination; volcano curve; Gibbs free energy of hydrogen adsorption; functional groups
资金
- ARC QEII Fellowship [DP110101239]
- ARC [DP130102420]
Developing highly conductive, stable, and active nonprecious hydrogen evolution reaction (HER) catalysts is a key step for the proposed hydrogen economy. However, few catalysts, except for noble metals, meet all the requirements. By using state-of-the-art density functional calculations, herein we demonstrate that 2D MXenes, like Ti2C, V2C, and Ti3C2, are terminated by a mixture of oxygen atoms and hydroxyl, while Nb2C and Nb4C3O2 are fully terminated by oxygen atoms under standard conditions [pH 0, p(H-2) = 1 bar, U = 0 V vs standard hydrogen electrode], findings in good agreement with experimental observation. Furthermore, all these MXenes are conductive under standard conditions, thus allowing high charge transfer kinetics during the HER. Remarkably, the Gibbs free energy for the adsorption of atomic hydrogen (Delta G(H)(0)*) on the terminated O atoms (e.g., Ti2CO2) is close to the ideal value (0 eV). Our results demonstrate terminated oxygens as catalytic active sites for the HER at these materials and highlight a family of promising two-dimensional catalysts for water splitting.
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