Journal
NANOSCALE
Volume 12, Issue 18, Pages 10035-10043Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0nr00030b
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Funding
- National Natural Science Foundation of China [11764034, 21403144, 11464038, 51661030]
- National Key Projects for Basic Research of China [2015CB921203]
- National Key Research Programme of China [2016YFA0201004]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT_15R46]
- Yangtze River Scholar Research Project of Shihezi University [CJXZ201601]
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The development of low-cost and highly efficient materials for the electrocatalytic nitrogen reduction reaction (NRR) under ambient conditions is an attractive and challenging topic in chemistry. In this study, the electrocatalytic performance of a series of transition metal (TM) atoms supported on MoS2 nanosheets (TM@MoS2) was systematically investigated using density functional theory (DFT) calculations. It was found that Re supported on MoS2 (Re@MoS2) has the best NRR catalytic activity with a limiting potential of -0.43 V, along with high selectivity over the competing hydrogen evolution reaction (HER). Moreover, the ab initio molecular dynamics (AIMD) simulations at 500 K and density of states (DOS) calculations indicated the high thermodynamic stability and excellent electrical conductivity of Re@MoS2. A linear trend between several parameters of single atom catalysts (SACs) and the adsorption Gibbs free energy change of the NH species (Delta G(*NH)) was observed, indicating the later as a simple descriptor for the facilitated screening of novel SACs. These results pave the way for exploring novel, highly efficient electrocatalysts for the electrochemical NRR under ambient conditions.
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