[
    {
        "id": "authors:aw8qs-a9n70",
        "collection": "authors",
        "collection_id": "aw8qs-a9n70",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20160331-155552955",
        "type": "conference_item",
        "title": "Detailed reaction mechanisms for heterogeneous catalysis",
        "author": [
            {
                "family_name": "Goddard",
                "given_name": "William",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            },
            {
                "family_name": "An",
                "given_name": "Qi",
                "orcid": "0000-0003-4838-6232",
                "clpid": "An-Qi"
            },
            {
                "family_name": "Cheng",
                "given_name": "Mujeng",
                "orcid": "0000-0002-8121-0485",
                "clpid": "Cheng-Mu-Jeng"
            },
            {
                "family_name": "Qian",
                "given_name": "Jin",
                "orcid": "0000-0002-0162-0477",
                "clpid": "Qian-Jin"
            }
        ],
        "abstract": "We will report here first principles predictions (d. functional theory with periodic boundary conditions) of the structures,\nmechanisms, and acivation barriers for heterogeneous eactions selected from The selective oxidn. and ammoxidn. by\nMoVNbTeOx catalysts The Haber Bosch process on Fe.",
        "publisher": "Caltech Library",
        "publication_date": "2016-03"
    },
    {
        "id": "authors:mtkn3-s6e10",
        "collection": "authors",
        "collection_id": "mtkn3-s6e10",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20160413-130958292",
        "type": "conference_item",
        "title": "Metal-carbon bond functionalization in the context of methane oxidation",
        "author": [
            {
                "family_name": "Nielsen",
                "given_name": "Robert J.",
                "orcid": "0000-0002-7962-0186",
                "clpid": "Nielsen-R-J"
            },
            {
                "family_name": "Cheng",
                "given_name": "Mujeng",
                "orcid": "0000-0002-8121-0485",
                "clpid": "Cheng-Mu-Jeng"
            },
            {
                "family_name": "Goddard",
                "given_name": "William A.",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            }
        ],
        "abstract": "Metal-mediated alkane functionalization requires catalyzing C-H cleavage and carbon- heteroatom bond formation, each of\nwhich pose high, potentially rate- limiting barriers. To complement the traditional nucleophilic attack mechanism for\nfunctionalizing M-CH_3 bonds, we have used computed free energy surfaces to develop the attack of electrophiles on metalcarbon\nbonds. Recently we described the conversion of a vanadium- Ph bond to phenoxide via migration of the Ph group to a\nsep. vanadate oxo group. This formally homolytic M-C bond cleavage results in the one- electron redn. of both vanadium\ncenters. We predict that some one-electron oxidants will allow this mechanism to be transferred to late transition metals\ncompatible with non- radical methane oxidn. Iridium- Me bonds, however, are less polar than those of Group 10 metals and\nstronger than those of 1st and 2nd row metals. We find their functionalization is likely to begin with attack at the C-H\nbonds.",
        "publisher": "Caltech Library",
        "publication_date": "2016-03"
    },
    {
        "id": "authors:ptwvt-n1397",
        "collection": "authors",
        "collection_id": "ptwvt-n1397",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20130729-104103263",
        "type": "conference_item",
        "title": "First principles based theory and applications to understanding and developing new catalysts for energy and fuels",
        "author": [
            {
                "family_name": "Goddard",
                "given_name": "William A., III",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            },
            {
                "family_name": "Nielsen",
                "given_name": "Robert J.",
                "orcid": "0000-0002-7962-0186",
                "clpid": "Nielsen-R-J"
            },
            {
                "family_name": "Merinov",
                "given_name": "Boris",
                "orcid": "0000-0002-2783-4262",
                "clpid": "Merinov-B-V"
            },
            {
                "family_name": "Cheng",
                "given_name": "Mu-Jeng",
                "orcid": "0000-0002-8121-0485",
                "clpid": "Cheng-Mu-Jeng"
            },
            {
                "family_name": "Cortez",
                "given_name": "Mendoza",
                "clpid": "Cortez-M"
            }
        ],
        "abstract": "We will summarize recent advances in First-principles based methods for catalysis and surface reactions and the application of\nthese methods for predicting catalytic processes on surfaces with a focus on the Oxygen Redn. Reaction (ORR) The\nOxygen Evolution Reaction (OER), and Selective activation and functionalization for various metallic and oxide electrodes\nand catalysts.",
        "publisher": "Caltech Library",
        "publication_date": "2013-04"
    },
    {
        "id": "authors:pyb18-x3623",
        "collection": "authors",
        "collection_id": "pyb18-x3623",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20120822-105841903",
        "type": "conference_item",
        "title": "Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces",
        "author": [
            {
                "family_name": "Goddard",
                "given_name": "William A., III",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            },
            {
                "family_name": "Cheng",
                "given_name": "Mu-Jeng",
                "orcid": "0000-0002-8121-0485",
                "clpid": "Cheng-Mu-Jeng"
            },
            {
                "family_name": "Liu",
                "given_name": "Liangchi",
                "clpid": "Liu-Liangchi"
            },
            {
                "family_name": "Mueller",
                "given_name": "Jonathan E.",
                "orcid": "0000-0001-8811-8799",
                "clpid": "Mueller-J-E"
            },
            {
                "family_name": "Nielsen",
                "given_name": "Robert",
                "orcid": "0000-0002-7962-0186",
                "clpid": "Nielsen-R-J"
            }
        ],
        "abstract": "We use a combination of new qunatum mechanics (QM) methods (XYGJ-OS and PBE-ulg) and ReaxFF reactive force fields trained using such QM to predict the atomistic structures and reaction mechanisms for metal oxide catalysts capable of selecitve oxidn. and functionalization. These reaction mechanisms involve metal oxo bonds with unique spectroscopic signitures that provide the basis for exptl. validation of the detailed mechanisms.",
        "publisher": "Caltech Library",
        "publication_date": "2012-08"
    }
]