Matches in SemOpenAlex for { <https://semopenalex.org/work/W2967596835> ?p ?o ?g. }
- W2967596835 endingPage "9957" @default.
- W2967596835 startingPage "9944" @default.
- W2967596835 abstract "Ammonia is a promising hydrogen storage medium; however, its decomposition via conventional thermal catalysis requires a significant amount of thermal energy input in order to overcome the reaction barriers. Here, we use embedded correlated wavefunction (ECW) theory to quantify reaction pathways and energetics for ammonia decomposition (N–H bond dissociation and N2 and H2 associative desorption) on copper (Cu) nanoparticles using a Cu (111) surface model. We predict that surface plasmon excitations will be able to facilitate ammonia decomposition by substantially reducing the effective barriers along excited-state pathways. We estimate the reductions in reaction barriers for breaking the first N–H bond and for recombinative desorption of surface-bound nitrogen and hydrogen atoms to be approximately 1.7, 0.8, and 0.5 eV, respectively. Further, by using the experimental N2 desorption barrier as a reference, we compare the accuracy of various theoretical methods, including plane-wave Kohn–Sham density functional theory calculations with commonly used exchange-correlation functionals, embedded complete active space second-order perturbation theory, and embedded multiconfiguration pair-density functional theory. This work offers further confirmation that the ECW theoretical framework is the most robust for treating highly correlated local electronic structures of solids." @default.
- W2967596835 created "2019-08-22" @default.
- W2967596835 creator A5073787453 @default.
- W2967596835 creator A5090200106 @default.
- W2967596835 date "2019-08-08" @default.
- W2967596835 modified "2023-10-13" @default.
- W2967596835 title "Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory" @default.
- W2967596835 cites W1521131431 @default.
- W2967596835 cites W1965075974 @default.
- W2967596835 cites W1968426044 @default.
- W2967596835 cites W1970127494 @default.
- W2967596835 cites W1970676796 @default.
- W2967596835 cites W1970708631 @default.
- W2967596835 cites W1970926733 @default.
- W2967596835 cites W1974113784 @default.
- W2967596835 cites W1978383896 @default.
- W2967596835 cites W1980461677 @default.
- W2967596835 cites W1981368803 @default.
- W2967596835 cites W1986647570 @default.
- W2967596835 cites W1988762313 @default.
- W2967596835 cites W1990377391 @default.
- W2967596835 cites W1994880295 @default.
- W2967596835 cites W1997641598 @default.
- W2967596835 cites W1999915237 @default.
- W2967596835 cites W2002247448 @default.
- W2967596835 cites W2003912646 @default.
- W2967596835 cites W2007395042 @default.
- W2967596835 cites W2008019880 @default.
- W2967596835 cites W2008423326 @default.
- W2967596835 cites W2011295917 @default.
- W2967596835 cites W2011818830 @default.
- W2967596835 cites W2012165618 @default.
- W2967596835 cites W2012523318 @default.
- W2967596835 cites W2012778107 @default.
- W2967596835 cites W2014161704 @default.
- W2967596835 cites W2015141423 @default.
- W2967596835 cites W2016927087 @default.
- W2967596835 cites W2017912197 @default.
- W2967596835 cites W2021834599 @default.
- W2967596835 cites W2023271753 @default.
- W2967596835 cites W2026788232 @default.
- W2967596835 cites W2028054907 @default.
- W2967596835 cites W2030976617 @default.
- W2967596835 cites W2033219777 @default.
- W2967596835 cites W2036113194 @default.
- W2967596835 cites W2041048247 @default.
- W2967596835 cites W2042490355 @default.
- W2967596835 cites W2042796027 @default.
- W2967596835 cites W2043327592 @default.
- W2967596835 cites W2043795979 @default.
- W2967596835 cites W2045191202 @default.
- W2967596835 cites W2047953440 @default.
- W2967596835 cites W2049591180 @default.
- W2967596835 cites W2050161270 @default.
- W2967596835 cites W2053337631 @default.
- W2967596835 cites W2058764863 @default.
- W2967596835 cites W2060916883 @default.
- W2967596835 cites W2064101417 @default.
- W2967596835 cites W2064513193 @default.
- W2967596835 cites W2064807075 @default.
- W2967596835 cites W2064873395 @default.
- W2967596835 cites W2065876888 @default.
- W2967596835 cites W2069006374 @default.
- W2967596835 cites W2071955309 @default.
- W2967596835 cites W2072838474 @default.
- W2967596835 cites W2080051524 @default.
- W2967596835 cites W2080110676 @default.
- W2967596835 cites W2080440039 @default.
- W2967596835 cites W2083222334 @default.
- W2967596835 cites W2084542938 @default.
- W2967596835 cites W2085086110 @default.
- W2967596835 cites W2086310984 @default.
- W2967596835 cites W2086957099 @default.
- W2967596835 cites W2093310556 @default.
- W2967596835 cites W2094946147 @default.
- W2967596835 cites W2096747776 @default.
- W2967596835 cites W2097574296 @default.
- W2967596835 cites W2097764239 @default.
- W2967596835 cites W2098847222 @default.
- W2967596835 cites W2109314832 @default.
- W2967596835 cites W2119767565 @default.
- W2967596835 cites W2121830147 @default.
- W2967596835 cites W2122427541 @default.
- W2967596835 cites W2130548912 @default.
- W2967596835 cites W2132220941 @default.
- W2967596835 cites W2137255839 @default.
- W2967596835 cites W2138958945 @default.
- W2967596835 cites W2142269155 @default.
- W2967596835 cites W2144596014 @default.
- W2967596835 cites W2146542638 @default.
- W2967596835 cites W2148284063 @default.
- W2967596835 cites W2150195378 @default.
- W2967596835 cites W2151679082 @default.
- W2967596835 cites W2161193695 @default.
- W2967596835 cites W2162655365 @default.
- W2967596835 cites W2186733443 @default.
- W2967596835 cites W2201188974 @default.
- W2967596835 cites W2230728100 @default.