Journal
APPLIED SURFACE SCIENCE
Volume 500, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2019.143987
Keywords
MXene; Hydrogen evolution reaction; Heteroatom doping; Density functional calculations
Categories
Funding
- Young Scientists Fund of the National Natural Science Foundation of China [11604249]
- Fok Ying-Tong Education Foundation for Young Teachers in the Higher Education Institutions of China [161008]
- Foundation of the State Key Laboratory of Optical Fiber and Cable Manufacture Technology [SKLD1602]
- Foundation of the State Key Laboratory of Refractors and Metallurgy [G201605]
- Opening fund of Hubei Key Laboratory of Bioinorganic Chemistry Materia Medica [BCMM201903]
- Fundamental Research Funds for the Central Universities [2019III034]
- research board of the State Key Laboratory of Silicate Materials for Architectures
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Half-reaction of water splitting is hydrogen evolution reaction (HER), which requires low cost and high activity catalysts. Two-dimensional (2D) transition metal carbon/nitrides (MXene) materials have shown great potential as highly efficient catalysts due to their excellent properties. In this work, the heteroatom X (X = N, B, P, S) doping effect on the HER of M2C MXene (M = Ti, Mo) with or without oxygen functional groups have been performed by well-defined density functional calculations (DFT). The X doped M2CT2 (M = Mo, Ti; T = O) exhibited better HER catalytic activity than the X doped pristine M2C (M = Mo and Ti). Moreover, the calculated Gibbs free energies of hydrogen adsorption (Delta G(H)) indicate that the N-doped Ti2CO2 has improved electrocatalytic activity than that of Pt(1 1 1). Additionally, based on the electronic structure of X-doped Ti2CO2, the electrical conductivity of N-doped Ti2CO2 is higher than that of pristine Ti2CO2.
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