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Selective hydrogenation of acetylene on Cu–Pd intermetallic compounds and Pd atoms substituted Cu(111) surfaces

Autor: Li Cai, Tuanping Xie, Dingwang Yuan, Wangyu Hu, Heting Liao

Publikováno v: Physical Chemistry Chemical Physics. 23:8653-8660

The selective hydrogenation of acetylene was studied on the ordered Cu-Pd intermetallic compounds (L10-type CuPd, L12-type Cu3Pd, and L12-type CuPd3) and Pd-modified Cu(111) surfaces through first-principles calculations. The catalytic selectivity an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57289a02cc9a785a0faa460b99738e4c
https://doi.org/10.1039/d0cp05285j

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Origin of the nucleation preference of coherent and semicoherent nanoprecipitates in Al–Cu alloys based on atomistically informed classical nucleation theory

Autor: Hiroshi Miyoshi, Heting Liao, Hajime Kimizuka, Shigenobu OGATA

Publikováno v: Journal of Alloys and Compounds. 938:168559

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8c8e0f8db6ed8820fe37d4c9db363272
https://doi.org/10.1016/j.jallcom.2022.168559

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Nucleation Kinetics of the β′′ Precipitate in Dilute Mg–Y Alloys: A Kinetic Monte Carlo Study

Autor: Shigenobu Ogata, Heting Liao, Akio Ishii, Hajime Kimizuka

Publikováno v: SSRN Electronic Journal.

The s'' precipitate is a primary strengthening precipitate in Mg-Y alloys. It nucleates as localized zigzag- and hexagonal-shaped clusters. Studies on the nucleation kinetics of s'' precipitate are scarce. In this study, we applied the kinetic Monte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2c5fd1a1d4f7c940a0c7122203c64636
https://doi.org/10.2139/ssrn.3957211

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Nucleation kinetics of the β″ precipitate in dilute Mg–Y alloys: A kinetic Monte Carlo study

Autor: Heting Liao, Hajime Kimizuka, Akio Ishii, Jun-Ping Du, Shigenobu Ogata

Publikováno v: Scripta Materialia. 210:114480

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fe8f7a24f398781c11c7ebe001ac78ab
https://doi.org/10.1016/j.scriptamat.2021.114480

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Assessment of van der Waals inclusive density functional theory methods for adsorption and selective dehydrogenation of formic acid on Pt(111) surface

Autor: Heting Liao, Wangyu Hu, Dingwang Yuan

Publikováno v: Physical chemistry chemical physics : PCCP. 21(37)

In this work, we studied the adsorption and catalytic dehydrogenation of formic acid (HCOOH) on Pt(111) surface using different van der Waals inclusive density functional theory (DFT) methods. Our results indicate that the PBE + dDsC method has the b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1528c218357122c86e8f2cb2bd0031e9
https://pubmed.ncbi.nlm.nih.gov/31528914

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