Effect of point defects on acetylene hydrogenation reaction over Ni(111) surface: a density functional theory study
Keyword(s):
Density functional theory (DFT) calculations are carried out to investigate the effect of point defects on acetylene hydrogenation reaction over Ni(111) surface with three different defect concentrations (DC = 0.0500, 0.0625, and 0.0833), compared with the perfect Ni(111) surface.
2018 ◽
Vol 20
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pp. 23311-23319
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pp. 677-684
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Vol 21
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pp. 1384-1392
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Vol 2016.29
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pp. 060