First principles micro-kinetic model of catalytic non-oxidative dehydrogenation of ethane over close-packed metallic facets

Abstract

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Controlling CO2 Hydrogenation Selectivity by Metal‐Supported Electron Transfer

“…In CO hydrogenation to CH 4 , the adsorbed CO can either be directly hydrogenated into an intermediate of CHO* and then dissociates into CH species [24a] or first dissociates into surface carbon followed by hydrogenation into CH species [42] . Recent theoretical studies have proposed that hydrogenation of the adsorbed CO proceeds via CHO* intermediates and the dissociation of CHO* is the rate determining step [43] .…”

A predictive model of surface adsorption in dissolution on transition metals and alloys

“…] for the activation energies of eqn (7) on TMs and alloys. 34,37,[42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59][60] 111) surface (①) and that with three atoms dissolved (④). (e) Comparison between the predicted and DFT-calculated adsorption energies of CH x (x ¼ 0-3), CCH 3 , CO, NH x (x ¼ 0-2), OH, F and Cl on TMs, NSAs, BAs, and HEAs.…”

“…Fig.3(a) Comparison between the predicted and fitted prefactors m 1 ¼ 1/10 Â (X m À X)/(X m + 1) and m 2 ¼ 1/5 Â (X + 1)/(X m + 1) for the adsorption energies of eqn (3), l r1 ¼ 1/10 Â (X 1 À X 2 )/(X m + 1) [or 3/20 Â (X 1 À X 2 )/(X m + 1)] and l r2 ¼ À1/5 Â (X 1 À X 2 )/(X m + 1) [or À3/10 Â (X 1 À X 2 )/(X m + 1)] for the reaction energies of eqn (6), andl a1 ¼ (X m + 2)/70 Â (X 1 À X 2 )/(X m + 1) [or 3(X m + 2)/140 Â (X 1 À X 2 )/(X m + 1)] and l a2 ¼ À(X m + 2)/35 Â (X 1 À X 2 )/(X m + 1) [or À3(X m + 2)/70 Â (X 1 À X 2 )/(X m + 1)] for the activation energies of eqn(7) on TMs and alloys 34,37,[42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59][60]. (b) The d-band upper edge (3 u ) against the electronic descriptors j 0 and j 1 for atoms on the undissolved (111) surface of TMs 27 and RuRhIrPdPt-based HEAs.…”

DFT and microkinetic study of acetylene transformation on Pd(111), M(111) and PdM(111) surfaces (M = Cu, Ag, Au)

“…28 During the hydrogenation process, dehydrogenation and decomposition involving C-C bond breaking to CH, CCH and CCH 2 29,30 and even the formation of carbon may take place. 31,32 To the best of our knowledge, previous theoretical investigations of acetylene hydrogenation mainly focus on the hydrogenation process, e.g. CHCH -CH 2 CH 2 -CH 3 CH 3 , and less attention has been paid to the reactions involving C-C bond breaking.…”