Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A.

doi:10.1063/1.4978411

Title: Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

Journal Article · Thu Mar 16 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4978411· OSTI ID:1467630

^[1];

^[2]; Arias, Tomas A. ^[3]

California Inst. of Technology (CalTech), Pasadena, CA (United States); Rensselaer Polytechnic Inst., Troy, NY (United States)
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Cornell Univ., Ithaca, NY (United States)

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Materials Center at Cornell (EMC2); California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: SC0004993; SC0001086; AC02-05CH11231

OSTI ID:: 1467630

Alternate ID(s):: OSTI ID: 1347429; OSTI ID: 1348036

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 11; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 150 works

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