A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO₂ reduction.
نویسندگان
چکیده
Using a DFT-based genetic algorithm (GA) approach, we have determined the most stable structure and stoichiometry of a 309-atom icosahedral AuCu nanoalloy, for potential use as an electrocatalyst for CO2 reduction. The identified core-shell nano-particle consists of a copper core interspersed with gold atoms having only copper neighbors and a gold surface with a few copper atoms in the terraces. We also present an adsorbate-dependent correction scheme, which enables an accurate determination of adsorption energies using a computationally fast, localized LCAO-basis set. These show that it is possible to use the LCAO mode to obtain a realistic estimate of the molecular chemisorption energy for systems where the computation in normal grid mode is not computationally feasible. These corrections are employed when calculating adsorption energies on the Cu, Au and most stable mixed particles. This shows that the mixed Cu135@Au174 core-shell nanoalloy has a similar adsorption energy, for the most favorable site, as a pure gold nano-particle. Cu, however, has the effect of stabilizing the icosahedral structure because Au particles are easily distorted when adding adsorbates.
منابع مشابه
Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles.
Precise control of elemental configurations within multimetallic nanoparticles (NPs) could enable access to functional nanomaterials with significant performance benefits. This can be achieved down to the atomic level by the disorder-to-order transformation of individual NPs. Here, by systematically controlling the ordering degree, we show that the atomic ordering transformation, applied to AuC...
متن کاملHydrogen-induced structural transformation of AuCu nanoalloys probed by synchrotron X-ray diffraction techniques.
In situ X-ray diffraction measurements reveal that the transformation of a AuCu nanoalloy from a face-centered-cubic to an L10 structure is accelerated under a hydrogen atmosphere. The structural transformation rate for the AuCu nanoalloy under hydrogen above 433 K was found to be 100 times faster than that in a vacuum, which is the first quantitative observation of hydrogen-induced ordering of...
متن کاملA Hybrid Algorithm using Firefly, Genetic, and Local Search Algorithms
In this paper, a hybrid multi-objective algorithm consisting of features of genetic and firefly algorithms is presented. The algorithm starts with a set of fireflies (particles) that are randomly distributed in the solution space; these particles converge to the optimal solution of the problem during the evolutionary stages. Then, a local search plan is presented and implemented for searching s...
متن کاملApplying Genetic Algorithm to EEG Signals for Feature Reduction in Mental Task Classification
Brain-Computer interface systems are a new mode of communication which provides a new path between brain and its surrounding by processing EEG signals measured in different mental states. Therefore, choosing suitable features is demanded for a good BCI communication. In this regard, one of the points to be considered is feature vector dimensionality. We present a method of feature reduction us...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 17 42 شماره
صفحات -
تاریخ انتشار 2015