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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ring-opening and hydrodenitrogenation of indole under hydrothermal conditions over Ni, Pt, Ru, and Ni-Ru bimetallic catalysts

Here, the activity and selectivity of activated-carbon-supported Ni, Pt, Ru, and Ni-Ru bimetallic catalysts was examined for hydrothermal denitrogenation of indole. The molar yield of pyrrole ring-opening compounds, without an added hydrogen source, are in the order: Ni < Pt < Ni 90 Ru 10 < Ni 75 Ru 25 < Ni 50 Ru 50 ~ Ni 25 Ru 75 ~ Ru. Ru-containing catalysts facilitated production of hydrocarbons (hydrodenitrogenation (HDN) products) when used with added formic acid (hydrogen source). We elucidated catalytic hydrothermal HDN pathways for indole based on the product distributions and the variation of their yields with time. Hydrogenation of indole to indoline is the primary pathway and ring-opening of indoline to form alkyl anilines is faster than forming HDN products (alkyl benzenes). DFT calculations confirmed experimental activity trends, showing Ru is more active than Ni for indole ring opening and for o-toluidine deamination. If no hydrogen source is present, directly breaking the N-C bond in the pyrrole ring is more favorable than breaking the C-N bond with an aromatic carbon. If a H source is provided, the pyrrole ring hydrogenates first, forming indoline, followed by cleavage of the C-N bond.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on NiRu by Materials Project

RuNi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Ni atoms to form distorted RuNi6Ru6 cuboctahedra that share corners with eighteen equivalent RuNi6Ru6 cuboctahedra, edges with six equivalent RuNi6Ru6 cuboctahedra, edges with twelve equivalent NiNi6Ru6 cuboctahedra, faces with eight equivalent RuNi6Ru6 cuboctahedra, and faces with twelve equivalent NiNi6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.65 Å. All Ru–Ni bond lengths are 2.58 Å. Ni is bonded to six equivalent Ru and six equivalent Ni atoms to form distorted NiNi6Ru6 cuboctahedra that share corners with eighteen equivalent NiNi6Ru6 cuboctahedra, edges with six equivalent NiNi6Ru6 cuboctahedra, edges with twelve equivalent RuNi6Ru6 cuboctahedra, faces with eight equivalent NiNi6Ru6 cuboctahedra, and faces with twelve equivalent RuNi6Ru6 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4Ru by Materials Project

RuNi4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Ni atoms to form RuNi6Ru6 cuboctahedra that share corners with six equivalent RuNi6Ru6 cuboctahedra, corners with six NiNi12 cuboctahedra, edges with six equivalent RuNi6Ru6 cuboctahedra, edges with eighteen NiNi9Ru3 cuboctahedra, faces with six equivalent RuNi6Ru6 cuboctahedra, and faces with twelve equivalent NiNi9Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.56 Å. All Ru–Ni bond lengths are 2.55 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ru and nine Ni atoms to form NiNi9Ru3 cuboctahedra that share corners with twelve NiNi9Ru3 cuboctahedra, edges with six equivalent RuNi6Ru6 cuboctahedra, edges with eighteen NiNi9Ru3 cuboctahedra, faces with six equivalent RuNi6Ru6 cuboctahedra, and faces with twelve NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗