[
    {
        "id": "authors:6gc84-f0015",
        "collection": "authors",
        "collection_id": "6gc84-f0015",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20181101-130251785",
        "type": "conference_item",
        "title": "The atomistic description of the electrolyte at the electrode-electrolyte interface (EEI)",
        "author": [
            {
                "family_name": "Goddard",
                "given_name": "William A.",
                "orcid": "0000-0003-0097-5716"
            },
            {
                "family_name": "Fortunelli",
                "given_name": "Alessandro",
                "orcid": "0000-0001-5337-4450",
                "clpid": "Fortunelli-A"
            },
            {
                "family_name": "Cheng",
                "given_name": "Tao",
                "orcid": "0000-0003-4830-177X",
                "clpid": "Cheng-Tao"
            }
        ],
        "abstract": "Advances in theory and methods of quantum mechanics and in supercomputers are making it practical to consider first\nprinciples (de novo) predictions of the mechanisms of complex catalytic reactions. We will highlight some recent\nadvances in such methodologies including: QM Metadynamics calcns. of free energies of electrocatalysis at operational\ntemp. and potential. Grand canonical QM calcns. of electrochem. catalysis at const. potential (instead of const. nos. of\nelectrons) which we will illustrate with recent applications to catalytic systems selected from: The reaction mechanism for\nthe Electrocatalytic oxygen redn. reaction on Pt(111) and Pt alloys. Reaction mechanisms Crit. potentials for CO_2 redn.\non (100) and (111) Cu surfaces to form ethanol and ethylene. The reaction mechanism for the Electrocatalytic oxygen\nevolution reaction (OER). In particular, we will ext. from the simulations the predicted XPS chem. shifts and the OH\nvibrational frequencies for the species in the electrolyte that might be compared to future exptl. measurements to\nunderstand the nature of the electrode-electrolyte interface (EEI).",
        "publisher": "Caltech Library",
        "publication_date": "2018-08"
    },
    {
        "id": "authors:4k5rj-79d83",
        "collection": "authors",
        "collection_id": "4k5rj-79d83",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20181101-133959334",
        "type": "conference_item",
        "title": "QM metadynamics full solvent simulations of the oxygen reduction reaction (ORR); atomistic description of the electrode-electrolyte interface (EEI)",
        "author": [
            {
                "family_name": "Goddard",
                "given_name": "William",
                "orcid": "0000-0003-0097-5716"
            },
            {
                "family_name": "Cheng",
                "given_name": "Tao",
                "orcid": "0000-0003-4830-177X",
                "clpid": "Cheng-Tao"
            },
            {
                "family_name": "Fortunelli",
                "given_name": "Alessandro",
                "orcid": "0000-0001-5337-4450",
                "clpid": "Fortunelli-A"
            }
        ],
        "abstract": "Advances in theory and methods of quantum mechanics and in supercomputers are making it practical to consider first\nprinciples (de novo) predictions of the mechanisms of complex catalytic reactions. We will highlight some recent\nadvances in such methodologies including: QM Metadynamics calcns. of free energies of electrocatalysis at operational\ntemp. and potential Grand canonical QM calcns. of electrochem. catalysis at const. potential (instead of const. nos. of\nelectrons), which we will illustrate with recent applications to fuel cells: We will discuss the activation barrirs for the key\nsteps of the oxygen redn. reaction (ORR) on Pt(111) dissocg. O_2, forming OH and forming H_2O product. In particular,\nwe will ext. from the simulations the predicted XPS chem. shifts and the OH vibrational frequencies for the species in the\nelectrolyte that might be compared to future exptl. measurements to understand the nature of the electrode-electrolyte\ninterface (EEI).",
        "publisher": "Caltech Library",
        "publication_date": "2018-08"
    },
    {
        "id": "authors:05jz3-6bn37",
        "collection": "authors",
        "collection_id": "05jz3-6bn37",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20140423-111155116",
        "type": "conference_item",
        "title": "First principles based theory and applications to understanding and developing improved catalysts and membranes for fuel cells",
        "author": [
            {
                "family_name": "Goddard",
                "given_name": "William A., III",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            },
            {
                "family_name": "Merinov",
                "given_name": "Boris",
                "orcid": "0000-0002-2783-4262",
                "clpid": "Merinov-B-V"
            },
            {
                "family_name": "Tsai",
                "given_name": "Ho-Cheng",
                "clpid": "Tsai-Ho-Cheng"
            },
            {
                "family_name": "Fortunelli",
                "given_name": "Alessandro",
                "orcid": "0000-0001-5337-4450",
                "clpid": "Fortunelli-A"
            },
            {
                "family_name": "Nielsen",
                "given_name": "Robert",
                "orcid": "0000-0002-7962-0186",
                "clpid": "Nielsen-R-J"
            },
            {
                "family_name": "Yu",
                "given_name": "Ted",
                "orcid": "0000-0003-3202-0981",
                "clpid": "Yu-Ted-H"
            }
        ],
        "abstract": "We will summarize recent advances in First-principles based methods for characterizing and improving the performance of\nfuel cells, with topics selected from the effect of alloys on the reaction mechanism for the Oxygen Redn. Reaction (ORR), the\nstructure and performance of the electrolyte membranes, the ReaxFF reactive force for atomistic descriptions of the reactive and\ntransport properties.",
        "publisher": "Caltech Library",
        "publication_date": "2014-03"
    }
]