Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386833740> ?p ?o ?g. }
- W4386833740 abstract "Abstract CO is a key intermediate of electrocatalytic CO 2 reduction reaction, which determines the product species. Understanding the effect of metal electrode structure on the adsorption ability and reaction activity of CO is helpful for the design of high selective catalysts. Herein, the DFT calculations are used to investigate the relationship between lattice structure and reaction mechanism of CO, with copper electrode of various lattice constants used as catalysts. By analyzing the adsorption and reaction energies of CO at different lattice constants of Cu(111) and Cu(100) surfaces, we found that the CO adsorption ability is proportional to the increase in lattice, and *CO dimerization to *COCO is the main reaction pathway on Cu(100) surface. Furthermore, the forecasted possible reaction mechanism and products suggest that the coupling of *CO and *CHO to *COCHO and then to C 2 products is the preferred pathway on Cu(111) surface for the lattice contraction. Alternatively, reduction of *CO to C 1 products through *CHO intermediate is more beneficial for the normal and expanded lattice of Cu(111). This work offers an example of the geometrical influence factor on the CO adsorption ability and reaction activity, and helps to understanding the fundamental role of lattice expansion and contraction in catalysis." @default.
- W4386833740 created "2023-09-19" @default.
- W4386833740 creator A5008191380 @default.
- W4386833740 creator A5025848770 @default.
- W4386833740 creator A5030458072 @default.
- W4386833740 creator A5031525500 @default.
- W4386833740 creator A5058526039 @default.
- W4386833740 date "2023-09-18" @default.
- W4386833740 modified "2023-10-05" @default.
- W4386833740 title "Lattice Tuning of Copper Single‐Crystal Surface for Electrochemical Carbon Monoxide Coupling Reaction: A Density Functional Theory Simulation" @default.
- W4386833740 cites W1976002844 @default.
- W4386833740 cites W1981368803 @default.
- W4386833740 cites W2007395042 @default.
- W4386833740 cites W2015865951 @default.
- W4386833740 cites W2032364562 @default.
- W4386833740 cites W2041511900 @default.
- W4386833740 cites W2061623168 @default.
- W4386833740 cites W2087698390 @default.
- W4386833740 cites W2090616168 @default.
- W4386833740 cites W2092157292 @default.
- W4386833740 cites W2106139303 @default.
- W4386833740 cites W2126497185 @default.
- W4386833740 cites W2158532118 @default.
- W4386833740 cites W2167035995 @default.
- W4386833740 cites W2180689864 @default.
- W4386833740 cites W2199208506 @default.
- W4386833740 cites W2225958871 @default.
- W4386833740 cites W2254174122 @default.
- W4386833740 cites W2282072364 @default.
- W4386833740 cites W2313201239 @default.
- W4386833740 cites W2319865050 @default.
- W4386833740 cites W2515196917 @default.
- W4386833740 cites W2564214658 @default.
- W4386833740 cites W2586083027 @default.
- W4386833740 cites W2589457549 @default.
- W4386833740 cites W2590930531 @default.
- W4386833740 cites W2601081289 @default.
- W4386833740 cites W2626885970 @default.
- W4386833740 cites W2748846153 @default.
- W4386833740 cites W2762283922 @default.
- W4386833740 cites W2767138048 @default.
- W4386833740 cites W2783949446 @default.
- W4386833740 cites W2784179142 @default.
- W4386833740 cites W2805521597 @default.
- W4386833740 cites W2883336409 @default.
- W4386833740 cites W2891376110 @default.
- W4386833740 cites W2900845678 @default.
- W4386833740 cites W2911347099 @default.
- W4386833740 cites W2918265156 @default.
- W4386833740 cites W2941803205 @default.
- W4386833740 cites W2985601352 @default.
- W4386833740 cites W2989693584 @default.
- W4386833740 cites W2991251787 @default.
- W4386833740 cites W2998357754 @default.
- W4386833740 cites W3013161636 @default.
- W4386833740 cites W3017217753 @default.
- W4386833740 cites W3044950844 @default.
- W4386833740 cites W3088007423 @default.
- W4386833740 cites W3097896466 @default.
- W4386833740 cites W3124552913 @default.
- W4386833740 cites W3137536099 @default.
- W4386833740 cites W3155954709 @default.
- W4386833740 cites W3162286499 @default.
- W4386833740 cites W3165529939 @default.
- W4386833740 cites W3170156421 @default.
- W4386833740 cites W3171785164 @default.
- W4386833740 cites W3199518405 @default.
- W4386833740 cites W3207251769 @default.
- W4386833740 cites W4200523704 @default.
- W4386833740 cites W4212908585 @default.
- W4386833740 cites W4213179957 @default.
- W4386833740 cites W4225108171 @default.
- W4386833740 cites W4243652164 @default.
- W4386833740 cites W4285283348 @default.
- W4386833740 cites W4285389927 @default.
- W4386833740 cites W4289922291 @default.
- W4386833740 cites W4291021267 @default.
- W4386833740 cites W4292360756 @default.
- W4386833740 cites W4295881916 @default.
- W4386833740 cites W4302426092 @default.
- W4386833740 cites W4306895638 @default.
- W4386833740 cites W4307432571 @default.
- W4386833740 cites W4309506363 @default.
- W4386833740 cites W4310730726 @default.
- W4386833740 cites W4317581735 @default.
- W4386833740 cites W4320484743 @default.
- W4386833740 cites W4321373959 @default.
- W4386833740 cites W4366393707 @default.
- W4386833740 cites W4366978136 @default.
- W4386833740 cites W4378230848 @default.
- W4386833740 cites W4380086722 @default.
- W4386833740 doi "https://doi.org/10.1002/celc.202300326" @default.
- W4386833740 hasPublicationYear "2023" @default.
- W4386833740 type Work @default.
- W4386833740 citedByCount "0" @default.
- W4386833740 crossrefType "journal-article" @default.
- W4386833740 hasAuthorship W4386833740A5008191380 @default.
- W4386833740 hasAuthorship W4386833740A5025848770 @default.
- W4386833740 hasAuthorship W4386833740A5030458072 @default.
- W4386833740 hasAuthorship W4386833740A5031525500 @default.