FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4293240717> ?p ?o ?g. }

• W4293240717 endingPage "8078" @default.
• W4293240717 startingPage "8065" @default.
• W4293240717 abstract "Single-atom catalysts (SACs) and single-cluster catalysts (SCCs) have aroused significant interest in heterogeneous catalysis. Transition metal (TM) atoms doped on metal-oxide surfaces provide an opportunity for tuning their electronic, magnetic, and catalytic properties. Herein, the structural, energetic, electrochemical, electronic, and magnetic properties of TMs doped at copper and oxygen vacancies on Cu2O surfaces are systemically studied using density functional theory calculation with dispersion correction. Among the 174 systems studied, we found 60 new stable potential SACs and SCCs. It is found that SACs prefer to form on the Cu2O(111) surface by replacing the second-layer coordination-saturated copper atom, while SCCs prefer to form on the Cu2O(110) surface by replacing the second-layer oxygen atom. Binding and formation energies of SACs and SCCs along d-series TMs show a shape of two peaks, which is caused by respective majority- and minority-spin electron occupancy of d orbitals, and formation of SACs is much more favorable than formation of SCCs on three low-index Cu2O surfaces. The charge transfer decreases along the d-series from left to right across the periodic table due to the orbital energy decrease, while the spin states of TMs for SACs and SCCs on Cu2O surfaces show periodic variation trends along d-series. Our results provide fundamental knowledge of TMs doped on Cu2O surfaces, which helps design new atomically precise heterogeneous catalysts via SACs and SCCs." @default.
• W4293240717 created "2022-08-27" @default.
• W4293240717 creator A5017725939 @default.
• W4293240717 creator A5032647837 @default.
• W4293240717 creator A5036623415 @default.
• W4293240717 creator A5037861261 @default.
• W4293240717 creator A5042115085 @default.
• W4293240717 creator A5052226721 @default.
• W4293240717 creator A5059858234 @default.
• W4293240717 creator A5068427344 @default.
• W4293240717 creator A5074568050 @default.
• W4293240717 date "2022-04-28" @default.
• W4293240717 modified "2023-10-18" @default.
• W4293240717 title "Exploring Stability of Transition-Metal Single Atoms on Cu₂O Surfaces" @default.
• W4293240717 cites W1055082160 @default.
• W4293240717 cites W1162924051 @default.
• W4293240717 cites W1802398561 @default.
• W4293240717 cites W1970127494 @default.
• W4293240717 cites W1977038823 @default.
• W4293240717 cites W1979371521 @default.
• W4293240717 cites W1979544533 @default.
• W4293240717 cites W1981368803 @default.
• W4293240717 cites W1984068500 @default.
• W4293240717 cites W1986731219 @default.
• W4293240717 cites W2005402856 @default.
• W4293240717 cites W2007395042 @default.
• W4293240717 cites W2007780046 @default.
• W4293240717 cites W2007925475 @default.
• W4293240717 cites W2022085321 @default.
• W4293240717 cites W2036113194 @default.
• W4293240717 cites W2068165466 @default.
• W4293240717 cites W2083222334 @default.
• W4293240717 cites W2090543682 @default.
• W4293240717 cites W2093324019 @default.
• W4293240717 cites W2107667904 @default.
• W4293240717 cites W2134716155 @default.
• W4293240717 cites W2226406645 @default.
• W4293240717 cites W2239012502 @default.
• W4293240717 cites W2322988916 @default.
• W4293240717 cites W2323012759 @default.
• W4293240717 cites W2323030461 @default.
• W4293240717 cites W2323204072 @default.
• W4293240717 cites W2334428710 @default.
• W4293240717 cites W2471461216 @default.
• W4293240717 cites W2565147086 @default.
• W4293240717 cites W2731434679 @default.
• W4293240717 cites W2760542595 @default.
• W4293240717 cites W2773190775 @default.
• W4293240717 cites W2781700428 @default.
• W4293240717 cites W2793353452 @default.
• W4293240717 cites W2799648054 @default.
• W4293240717 cites W2803427589 @default.
• W4293240717 cites W2804977701 @default.
• W4293240717 cites W2806260854 @default.
• W4293240717 cites W2806489684 @default.
• W4293240717 cites W2883558639 @default.
• W4293240717 cites W2890792318 @default.
• W4293240717 cites W2903452429 @default.
• W4293240717 cites W2913561869 @default.
• W4293240717 cites W2938436036 @default.
• W4293240717 cites W2947599834 @default.
• W4293240717 cites W2948990168 @default.
• W4293240717 cites W2978756189 @default.
• W4293240717 cites W2983059257 @default.
• W4293240717 cites W2991207539 @default.
• W4293240717 cites W3035312002 @default.
• W4293240717 cites W3043330814 @default.
• W4293240717 cites W3081622481 @default.
• W4293240717 cites W3112346288 @default.
• W4293240717 cites W3118578302 @default.
• W4293240717 cites W3122912485 @default.
• W4293240717 cites W3126109961 @default.
• W4293240717 cites W3137446442 @default.
• W4293240717 cites W3160189453 @default.
• W4293240717 cites W3170156421 @default.
• W4293240717 cites W3175885987 @default.
• W4293240717 cites W3176191040 @default.
• W4293240717 cites W3207455463 @default.
• W4293240717 cites W3215567012 @default.
• W4293240717 cites W4213331715 @default.
• W4293240717 cites W4220718421 @default.
• W4293240717 doi "https://doi.org/10.1021/acs.jpcc.2c00751" @default.
• W4293240717 hasPublicationYear "2022" @default.
• W4293240717 type Work @default.
• W4293240717 citedByCount "4" @default.
• W4293240717 countsByYear W42932407172022 @default.
• W4293240717 countsByYear W42932407172023 @default.
• W4293240717 crossrefType "journal-article" @default.
• W4293240717 hasAuthorship W4293240717A5017725939 @default.
• W4293240717 hasAuthorship W4293240717A5032647837 @default.
• W4293240717 hasAuthorship W4293240717A5036623415 @default.
• W4293240717 hasAuthorship W4293240717A5037861261 @default.
• W4293240717 hasAuthorship W4293240717A5042115085 @default.
• W4293240717 hasAuthorship W4293240717A5052226721 @default.
• W4293240717 hasAuthorship W4293240717A5059858234 @default.
• W4293240717 hasAuthorship W4293240717A5068427344 @default.
• W4293240717 hasAuthorship W4293240717A5074568050 @default.
• W4293240717 hasConcept C106773901 @default.

• next