Matches in SemOpenAlex for { <https://semopenalex.org/work/W2312233340> ?p ?o ?g. }
- W2312233340 endingPage "15704" @default.
- W2312233340 startingPage "15693" @default.
- W2312233340 abstract "Gold’s structure-dependent catalytic activity motivates the study of reactions on a range of gold nanostructures. Electronic structure methods used to model gold catalysis should be capable of treating atoms, clusters, nanostructures, and surfaces on an equal theoretical footing. We extend our previous density functional theory (DFT) studies of a model reaction, H2 adsorption and dissociation on unsupported Au3 clusters [J. Phys. Chem. C 2013, 117, 7487], to larger clusters, quasi-one-dimensional nanowires and nanoribbons, and surfaces. We focus on trends in DFT predictions made using various approximate exchange-correlation functionals. Most functionals predict qualitatively reasonable trends, i.e., decreasing adsorption energies and increasing dissociation barriers with increasing Au coordination number. However, significant quantitative differences motivate continued exploration of methods beyond the generalized gradient approximation." @default.
- W2312233340 created "2016-06-24" @default.
- W2312233340 creator A5002346292 @default.
- W2312233340 creator A5019088558 @default.
- W2312233340 creator A5023929087 @default.
- W2312233340 date "2014-07-10" @default.
- W2312233340 modified "2023-09-24" @default.
- W2312233340 title "Simulating Gold’s Structure-Dependent Reactivity: Nonlocal Density Functional Theory Studies of Hydrogen Activation by Gold Clusters, Nanowires, and Surfaces" @default.
- W2312233340 cites W1511795780 @default.
- W2312233340 cites W1545846177 @default.
- W2312233340 cites W1968241508 @default.
- W2312233340 cites W1969689258 @default.
- W2312233340 cites W1970364636 @default.
- W2312233340 cites W1973836541 @default.
- W2312233340 cites W1975043894 @default.
- W2312233340 cites W1975755749 @default.
- W2312233340 cites W1977049587 @default.
- W2312233340 cites W1977440586 @default.
- W2312233340 cites W1979167433 @default.
- W2312233340 cites W1981368803 @default.
- W2312233340 cites W1982356449 @default.
- W2312233340 cites W1985386636 @default.
- W2312233340 cites W1988081472 @default.
- W2312233340 cites W1989589846 @default.
- W2312233340 cites W1989921779 @default.
- W2312233340 cites W1990270507 @default.
- W2312233340 cites W1991149034 @default.
- W2312233340 cites W1991180721 @default.
- W2312233340 cites W1991630775 @default.
- W2312233340 cites W1994880295 @default.
- W2312233340 cites W1996767128 @default.
- W2312233340 cites W1996846370 @default.
- W2312233340 cites W1999138140 @default.
- W2312233340 cites W2000495753 @default.
- W2312233340 cites W2000500972 @default.
- W2312233340 cites W2000798385 @default.
- W2312233340 cites W2004117188 @default.
- W2312233340 cites W2008423326 @default.
- W2312233340 cites W2010997461 @default.
- W2312233340 cites W2014449079 @default.
- W2312233340 cites W2014907980 @default.
- W2312233340 cites W2015723183 @default.
- W2312233340 cites W2015865951 @default.
- W2312233340 cites W2016168218 @default.
- W2312233340 cites W2016339233 @default.
- W2312233340 cites W2016366655 @default.
- W2312233340 cites W2016632908 @default.
- W2312233340 cites W2017219559 @default.
- W2312233340 cites W2019918602 @default.
- W2312233340 cites W2021231925 @default.
- W2312233340 cites W2022190942 @default.
- W2312233340 cites W2022272063 @default.
- W2312233340 cites W2023271753 @default.
- W2312233340 cites W2024355474 @default.
- W2312233340 cites W2024736146 @default.
- W2312233340 cites W2025120174 @default.
- W2312233340 cites W2027568006 @default.
- W2312233340 cites W2030514198 @default.
- W2312233340 cites W2030976617 @default.
- W2312233340 cites W2032719166 @default.
- W2312233340 cites W2036169800 @default.
- W2312233340 cites W2038533471 @default.
- W2312233340 cites W2041448713 @default.
- W2312233340 cites W2042141297 @default.
- W2312233340 cites W2042364105 @default.
- W2312233340 cites W2043580138 @default.
- W2312233340 cites W2044176936 @default.
- W2312233340 cites W2044591029 @default.
- W2312233340 cites W2046795439 @default.
- W2312233340 cites W2047524879 @default.
- W2312233340 cites W2048092337 @default.
- W2312233340 cites W2048342869 @default.
- W2312233340 cites W2050412978 @default.
- W2312233340 cites W2052455504 @default.
- W2312233340 cites W2052561067 @default.
- W2312233340 cites W2053040369 @default.
- W2312233340 cites W2054066540 @default.
- W2312233340 cites W2057964609 @default.
- W2312233340 cites W2058705304 @default.
- W2312233340 cites W2060913460 @default.
- W2312233340 cites W2065096252 @default.
- W2312233340 cites W2066145036 @default.
- W2312233340 cites W2066451541 @default.
- W2312233340 cites W2067428306 @default.
- W2312233340 cites W2068617439 @default.
- W2312233340 cites W2069132424 @default.
- W2312233340 cites W2069854030 @default.
- W2312233340 cites W2070019211 @default.
- W2312233340 cites W2070247802 @default.
- W2312233340 cites W2070805715 @default.
- W2312233340 cites W2071339225 @default.
- W2312233340 cites W2071965345 @default.
- W2312233340 cites W2072684022 @default.
- W2312233340 cites W2073771758 @default.
- W2312233340 cites W2073936730 @default.
- W2312233340 cites W2076462975 @default.
- W2312233340 cites W2076759175 @default.
- W2312233340 cites W2078012685 @default.