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Atomic Design of Alkyne Semihydrogenation Catalysts via Active Learning.
Ge, Xiaohu; Yin, Jun; Ren, Zhouhong; Yan, Kelin; Jing, Yundao; Cao, Yueqiang; Fei, Nina; Liu, Xi; Wang, Xiaonan; Zhou, Xinggui; Chen, Liwei; Yuan, Weikang; Duan, Xuezhi.
Afiliação
  • Ge X; State Key Laboratory of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.
  • Yin J; Department of Chemical Engineering, Tsinghua University, Beijing 100084, China.
  • Ren Z; Department of Chemical and Biomolecular Engineering, National University of Singapore, Singapore 117585, Singapore.
  • Yan K; School of Chemistry and Chemical Engineering, In-situ Center for Physical Sciences, Frontiers Science Center for Transformative Molecules, Shanghai Jiao Tong University, Shanghai 200240, China.
  • Jing Y; State Key Laboratory of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.
  • Cao Y; State Key Laboratory of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.
  • Fei N; State Key Laboratory of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.
  • Liu X; State Key Laboratory of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.
  • Wang X; School of Chemistry and Chemical Engineering, In-situ Center for Physical Sciences, Frontiers Science Center for Transformative Molecules, Shanghai Jiao Tong University, Shanghai 200240, China.
  • Zhou X; Department of Chemical Engineering, Tsinghua University, Beijing 100084, China.
  • Chen L; Department of Chemical and Biomolecular Engineering, National University of Singapore, Singapore 117585, Singapore.
  • Yuan W; State Key Laboratory of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.
  • Duan X; School of Chemistry and Chemical Engineering, In-situ Center for Physical Sciences, Frontiers Science Center for Transformative Molecules, Shanghai Jiao Tong University, Shanghai 200240, China.
J Am Chem Soc ; 146(7): 4993-5004, 2024 Feb 21.
Article em En | MEDLINE | ID: mdl-38333965
ABSTRACT
Alkyne hydrogenation on palladium-based catalysts modified with silver is currently used in industry to eliminate trace amounts of alkynes in alkenes produced from steam cracking and alkane dehydrogenation processes. Intensive efforts have been devoted to designing an alternative catalyst for improvement, especially in terms of selectivity and catalyst cost, which is still far away from that as expected. Here, we describe an atomic design of a high-performance Ni-based intermetallic catalyst aided by active machine learning combined with density functional theory calculations. The engineered NiIn catalyst exhibits >97% selectivity to ethylene and propylene at the full conversion of acetylene and propyne at mild temperature, outperforming the reported Ni-based catalysts and even noble Pd-based ones. Detailed mechanistic studies using theoretical calculations and advanced characterizations elucidate that the atomic-level defined coordination environment of Ni sites and well-designed hybridization of Ni 3d with In 5p orbital determine the semihydrogenation pathway.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Am Chem Soc Ano de publicação: 2024 Tipo de documento: Article País de afiliação: China

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Am Chem Soc Ano de publicação: 2024 Tipo de documento: Article País de afiliação: China