Nuclear quantum effects at aqueous metal interfaces captured by molecular dynamics simulations |
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| Authors: | Jinggang Lan Marcella Iannuzzi |
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| Institution: | Department of Chemistry, University of Zurich, Winterthurerstrasse 190, Zurich, 8057, Switzerland |
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| Abstract: | In this review, we summarize the recent development in modeling nuclear quantum effects at aqueous metal interfaces. First, we review the nuclear quantum effects on the water-metal interface at ultrahigh vacuum. Then, we illustrate the nuclear quantum effects at the potential of zero charge conditions. At last, we give some outlook for the perspective work in modeling the nuclear quantum effects at electrochemical interfaces and some practical simulation strategies. |
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| Keywords: | Metal-water interface Nuclear quantum effects Ab initio molecular dynamics |
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