Monte Carlo simulation;
Nanoporous materials;
Catalysts;
Sensors;
Actuators;
STRAIN;
METAL;
DISSOLUTION;
SIMULATION;
D O I:
10.1016/j.cpc.2013.02.004
中图分类号:
TP39 [计算机的应用];
学科分类号:
081203 ;
0835 ;
摘要:
A Metropolis Monte Carlo study of the dealloying mechanism leading to the formation of nanoporous gold is presented. A simple lattice-gas model for gold, silver and acid particles, vacancies and products of chemical reactions is adopted. The influence of temperature, concentration and lattice defects on the dealloying process is investigated and the morphological properties are characterized in terms of the Euler characteristic, volume, surface area and the specific surface area. It is shown that a minimal three-parameter model suffices to yield nanoporous gold structures which have morphological properties akin to those found in the experiment. The salient features of the structures found by simulation are that the ligament size of the dealloyed material is of the order of 2-3 nm, the structure is disordered, percolating and entirely connected. (C) 2013 Elsevier B.V. All rights reserved.
机构:
Dipartimento di Chimica and NIS, Università di Torino, V. Giuria 7, 10125 Torino, ItalyDipartimento di Chimica and NIS, Università di Torino, V. Giuria 7, 10125 Torino, Italy
Rizzi, P.
Scaglione, F.
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机构:
Dipartimento di Chimica and NIS, Università di Torino, V. Giuria 7, 10125 Torino, ItalyDipartimento di Chimica and NIS, Università di Torino, V. Giuria 7, 10125 Torino, Italy
Scaglione, F.
Battezzati, L.
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机构:
Dipartimento di Chimica and NIS, Università di Torino, V. Giuria 7, 10125 Torino, ItalyDipartimento di Chimica and NIS, Università di Torino, V. Giuria 7, 10125 Torino, Italy
机构:
Kyoto Univ, Grad Sch Energy Sci, Dept Energy Sci & Technol, Kyoto 6068501, JapanKyoto Univ, Grad Sch Energy Sci, Dept Energy Sci & Technol, Kyoto 6068501, Japan
Hakamada, Masataka
Mabuchi, Mamoru
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机构:
Kyoto Univ, Grad Sch Energy Sci, Dept Energy Sci & Technol, Kyoto 6068501, JapanKyoto Univ, Grad Sch Energy Sci, Dept Energy Sci & Technol, Kyoto 6068501, Japan
机构:
Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAUniv Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA
Corsi, John S.
Fu, Jintao
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Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAUniv Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA
Fu, Jintao
Wang, Lin
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机构:
Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAUniv Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA
Wang, Lin
Welborn, Samuel S.
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机构:
Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAUniv Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA
Welborn, Samuel S.
Wang, Zeyu
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机构:
Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA
Harbin Inst Technol, State Key Lab Adv Welding & Joining, Harbin 150001, Peoples R China
Jiangsu Univ, Sch Mat Sci & Engn, 301 Xuefu Rd, Zhenjiang 212013, Jiangsu, Peoples R ChinaUniv Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA
Wang, Zeyu
Detsi, Eric
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机构:
Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USAUniv Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA