Matches in SemOpenAlex for { <https://semopenalex.org/work/W4376619684> ?p ?o ?g. }
- W4376619684 endingPage "157498" @default.
- W4376619684 startingPage "157498" @default.
- W4376619684 abstract "The interaction of single Fe, Co, Ni, and Cu atoms with polar terminations of orthorhombic Mo2C(0 0 1) surface has been investigated at low surface coverage by using density functional theory. Calculations indicate high stability of all considered adsorbates, regardless the surface termination. The presence of a single foreign atom has a localized impact on the properties of the surface, causing charge redistribution in the adsorbate/surface interface. As the result lowering of the work function is observed for both Mo2C(0 0 1) terminations. Another effect is shifting the position of d-band center further away from the Fermi level for surface Mo atoms of metal-terminated carbide, while no changes are seen for carbon’s near-Fermi level electronic states in the case of C-terminated modified surface. Results demonstrate a short-range effect on the stability of atomic hydrogen caused by the foreign adatom on both terminations. Specifically, the observed adsorption energy weakening would entail an enhancement in the catalytic activity of Mo2C toward hydrogen evolution reaction according to the Sabatier principle. Results evidence that molybdenum carbide modified by cobalt and iron is expected to be more active toward hydrogen evolution reaction than Mo2C modified by nickel and copper or than unmodified carbide." @default.
- W4376619684 created "2023-05-17" @default.
- W4376619684 creator A5033354884 @default.
- W4376619684 creator A5043667370 @default.
- W4376619684 creator A5044131861 @default.
- W4376619684 creator A5044482615 @default.
- W4376619684 date "2023-09-01" @default.
- W4376619684 modified "2023-09-29" @default.
- W4376619684 title "Changes in fundamental and catalytic properties of β-molybdenum carbide decorated by a single atom of Fe, Co, Ni and Cu" @default.
- W4376619684 cites W1473839251 @default.
- W4376619684 cites W1595858974 @default.
- W4376619684 cites W1816450589 @default.
- W4376619684 cites W1934011157 @default.
- W4376619684 cites W1969314124 @default.
- W4376619684 cites W1970127494 @default.
- W4376619684 cites W1971294721 @default.
- W4376619684 cites W1974267403 @default.
- W4376619684 cites W1978373383 @default.
- W4376619684 cites W1979544533 @default.
- W4376619684 cites W1981368803 @default.
- W4376619684 cites W1981503403 @default.
- W4376619684 cites W1987235389 @default.
- W4376619684 cites W1989389325 @default.
- W4376619684 cites W1991630775 @default.
- W4376619684 cites W1994618299 @default.
- W4376619684 cites W2007395042 @default.
- W4376619684 cites W2007886167 @default.
- W4376619684 cites W2008066795 @default.
- W4376619684 cites W2008586773 @default.
- W4376619684 cites W2009734832 @default.
- W4376619684 cites W2015147533 @default.
- W4376619684 cites W2015989434 @default.
- W4376619684 cites W2019900614 @default.
- W4376619684 cites W2022085321 @default.
- W4376619684 cites W2022714449 @default.
- W4376619684 cites W2025611237 @default.
- W4376619684 cites W2025941240 @default.
- W4376619684 cites W2026538217 @default.
- W4376619684 cites W2029347502 @default.
- W4376619684 cites W2036113194 @default.
- W4376619684 cites W2039149890 @default.
- W4376619684 cites W2048105669 @default.
- W4376619684 cites W2048241803 @default.
- W4376619684 cites W2051089320 @default.
- W4376619684 cites W2052703036 @default.
- W4376619684 cites W2060745946 @default.
- W4376619684 cites W2064807075 @default.
- W4376619684 cites W2065340389 @default.
- W4376619684 cites W2074316926 @default.
- W4376619684 cites W2079105963 @default.
- W4376619684 cites W2079456080 @default.
- W4376619684 cites W2083222334 @default.
- W4376619684 cites W2083408200 @default.
- W4376619684 cites W2087698390 @default.
- W4376619684 cites W2088471294 @default.
- W4376619684 cites W2090477558 @default.
- W4376619684 cites W2091507798 @default.
- W4376619684 cites W2091775405 @default.
- W4376619684 cites W2092157292 @default.
- W4376619684 cites W2108322627 @default.
- W4376619684 cites W2113353077 @default.
- W4376619684 cites W2120703005 @default.
- W4376619684 cites W2130789799 @default.
- W4376619684 cites W2140789423 @default.
- W4376619684 cites W2140886907 @default.
- W4376619684 cites W2143483522 @default.
- W4376619684 cites W2147098196 @default.
- W4376619684 cites W2161346221 @default.
- W4376619684 cites W2169574440 @default.
- W4376619684 cites W2306757740 @default.
- W4376619684 cites W2314289306 @default.
- W4376619684 cites W2318952759 @default.
- W4376619684 cites W2324689843 @default.
- W4376619684 cites W2329121846 @default.
- W4376619684 cites W2513011274 @default.
- W4376619684 cites W2529667180 @default.
- W4376619684 cites W2535781417 @default.
- W4376619684 cites W2595774354 @default.
- W4376619684 cites W2601701428 @default.
- W4376619684 cites W2891451884 @default.
- W4376619684 cites W2910843722 @default.
- W4376619684 cites W2922301867 @default.
- W4376619684 cites W2967105735 @default.
- W4376619684 cites W2972441979 @default.
- W4376619684 cites W2976870153 @default.
- W4376619684 cites W3024089907 @default.
- W4376619684 cites W3028528621 @default.
- W4376619684 cites W3086362907 @default.
- W4376619684 cites W3087403992 @default.
- W4376619684 cites W3089139852 @default.
- W4376619684 cites W3100896204 @default.
- W4376619684 cites W3111202034 @default.
- W4376619684 cites W3193320965 @default.
- W4376619684 cites W4224713503 @default.
- W4376619684 cites W4247738005 @default.
- W4376619684 cites W4282834130 @default.
- W4376619684 cites W4300963568 @default.
- W4376619684 doi "https://doi.org/10.1016/j.apsusc.2023.157498" @default.