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- W3138264043 abstract "Subsurface H can affect catalytic reactivity and selectivity. H resurface and H2 recombination with a subsurface H on Ni(111) were investigated by the quantum instanton method, and the arrangement, surface coverage, lattice motion, and hot H effects were explored. The arrangement effect of a surface H and a subsurface H varied the H resurfacing rate constant by 57 times at 300 K. From the clean Ni(111) to two H adsorbed Ni(111), the increase of surface coverage suppressed the H resurfacing rate constant by four orders of magnitude at 300 K, whereas it increased the H penetration rate constant by about 10 times. The lattice motion effect was extremely remarkable for H resurface, H penetration, and direct H2 recombination, which enhanced the corresponding rate constants by about 10, 14, and 9 orders of magnitude, respectively, at 300 K. The hot resurfacing H could speed up H2 recombination by 140 times at 300 K. For the H2 recombination of a surface H and a subsurface H, the two-step process was much faster than the direct process. In the two-step process, H resurface was the rate-limiting step at extremely low temperatures due to the frozen lattice, while the recombination of two surface H atoms became the rate-limiting step as the lattice was relaxed with increasing temperature." @default.
- W3138264043 created "2021-03-29" @default.
- W3138264043 creator A5001954537 @default.
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- W3138264043 date "2021-03-19" @default.
- W3138264043 modified "2023-10-12" @default.
- W3138264043 title "H Resurface and Hot H Promoted H<sub>2</sub> Recombination on Ni(111): Effects of Arrangement, Surface Coverage, and Lattice Motion" @default.
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- W3138264043 doi "https://doi.org/10.1021/acs.jpcc.0c11519" @default.
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