01835nas a2200169   4500008004100000022001400041245012000055210006900175260000900244300001100253490000800264520119500272100002201467700002601489700002501515856012501540       2023                        eng d  a0169-433200aElectrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters0 aElectrocatalytic nitrogen reduction on defective graphene modula  cJUN   a1570240 v6233 a<p>
	Density Functional Theory (DFT) investigation on the most earth-abundant Al-based catalysts, has been conducted detailing its electronic properties and catalytic efficacy for nitrogen reduction at ambient condition. The Al-based catalysts have been modulated to perform as par a highly performing, but rare, Ru-single atom catalytic center by varying number of Al atoms, shape, and size. The coalesce of band-center, work function and electronic properties in metal atom catalysts along with N-N bond activation has been demonstrated to be responsible for an efficient nitrogen reduction reaction (NRR) with Delta Gmax of 0.78 eV in Al5 supported on N-doped double vacancy graphene (Al5@N4-DVG) catalyst. Electron localization function analysis has shown a weak physisorption of N2 in the Al-based catalysts. Projected Density of States (PDOS) illustrates the enhancement of aluminium electron density in Al5@N4-DVG led to enhanced orbital densities overlap of Alp and Np electrons. The Bader charge analysis and electronic analysis of the intermediates show efficient electron gain on the N atoms, leading to formation of NH3 from the NxHy intermediates in Al5@N4-DVG catalyst.</p>
1 aMaibam, Ashakiran1 aKrishnamurty, Sailaja1 aBabaRao, Ravichandar  uhttps://library.ncl.res.in/content/electrocatalytic-nitrogen-reduction-defective-graphene-modulated-single-atom-catalyst