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Computation-Predicted, Stable, and Inexpensive Single-atom Nanocatalyst Pt@Mo2C–an Important Advanced Material for H2 Production

Abstract

The finding that transition metals on Mo2C-supported nanocatalysts are promising for water-gas shift (WGS) reactions at room temperature has generated much excitement. However, the progress achieved with computational chemistry in this area is far behind that of experimental studies. Accordingly, density functional theory (DFT) calculations have been used to design the catalysis activity center structure and study the stabilities and catalysis performances of transition metal doped on β -Mo2C(001) surfaces. A new catalyst that comprises atomically dispersed Pt over Mo2C was designed using DFT. The bimetallic Mo2C surfaces doped with single metal Pt exhibit catalytic activities similar to those of the Pt systems for WGS, while demonstrating the advantages of lower costs and higher thermal stabilities. Importantly, Pt@Mo2C catalyst is more efficient than pure Pt catalyst for H2 production under the same reaction conditions. Meanwhile, the density of active sites of Pt@Mo2C(001) for H2 production are considerably increased due to its highly dispersed Pt structure. Therefore, Mo and Pt can synergistically increase H2 production. These findings are significantly beneficial for establishing the relationship between the structure and characteristics of the catalyst, understanding the catalytic activities of single-atom catalysts, and insight into the feasibility of developing substitutes for expensive noble metal catalysts.

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Publication details

The article was received on 10 Apr 2017, accepted on 12 Jun 2017 and first published on 12 Jun 2017


Article type: Paper
DOI: 10.1039/C7TA03115G
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    Computation-Predicted, Stable, and Inexpensive Single-atom Nanocatalyst Pt@Mo2C–an Important Advanced Material for H2 Production

    Q. Li, Z. Ma, R. Sa, H. Adidharma, K. Gasem, A. T. Russell, M. Fan and W. Kechen, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA03115G

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