Literature DB >> 21996683

Universal transition state scaling relations for (de)hydrogenation over transition metals.

S Wang1, V Petzold, V Tripkovic, J Kleis, J G Howalt, E Skúlason, E M Fernández, B Hvolbæk, G Jones, A Toftelund, H Falsig, M Björketun, F Studt, F Abild-Pedersen, J Rossmeisl, J K Nørskov, T Bligaard.   

Abstract

We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are observed for the transition state structures leading to transition state scaling relations for all the investigated reactions. With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters.

Year:  2011        PMID: 21996683     DOI: 10.1039/c1cp20547a

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  16 in total

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2.  Theoretical study on water adsorption and dissociation on the nickel surfaces.

Authors:  Xuejie Hou; Lingxi Qi; Wenzuo Li; Jin Zhao; Shaoli Liu
Journal:  J Mol Model       Date:  2021-01-09       Impact factor: 1.810

3.  Artificial intelligence pathway search to resolve catalytic glycerol hydrogenolysis selectivity.

Authors:  Pei-Lin Kang; Yun-Fei Shi; Cheng Shang; Zhi-Pan Liu
Journal:  Chem Sci       Date:  2022-06-20       Impact factor: 9.969

4.  Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211).

Authors:  Gernot Füchsel; Kun Cao; Süleyman Er; Egidius W F Smeets; Aart W Kleyn; Ludo B F Juurlink; Geert-Jan Kroes
Journal:  J Phys Chem Lett       Date:  2017-12-22       Impact factor: 6.475

5.  Understanding trends in electrochemical carbon dioxide reduction rates.

Authors:  Xinyan Liu; Jianping Xiao; Hongjie Peng; Xin Hong; Karen Chan; Jens K Nørskov
Journal:  Nat Commun       Date:  2017-05-22       Impact factor: 14.919

6.  Covalent triazine framework supported non-noble metal nanoparticles with superior activity for catalytic hydrolysis of ammonia borane: from mechanistic study to catalyst design.

Authors:  Zhao Li; Teng He; Lin Liu; Weidong Chen; Miao Zhang; Guotao Wu; Ping Chen
Journal:  Chem Sci       Date:  2016-08-30       Impact factor: 9.825

7.  Direct hydrodeoxygenation of raw woody biomass into liquid alkanes.

Authors:  Qineng Xia; Zongjia Chen; Yi Shao; Xueqing Gong; Haifeng Wang; Xiaohui Liu; Stewart F Parker; Xue Han; Sihai Yang; Yanqin Wang
Journal:  Nat Commun       Date:  2016-03-30       Impact factor: 14.919

8.  Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database.

Authors:  Qiang Li; Rodrigo García-Muelas; Núria López
Journal:  Nat Commun       Date:  2018-02-06       Impact factor: 14.919

9.  Multi-site Cooperativity in Alkali-Metal-Exchanged Faujasites for the Production of Biomass-Derived Aromatics.

Authors:  Roderigh Y Rohling; Emiel J M Hensen; Evgeny A Pidko
Journal:  Chemphyschem       Date:  2017-12-13       Impact factor: 3.102

10.  OH formation and H2 adsorption at the liquid water-Pt(111) interface.

Authors:  Henrik H Kristoffersen; Tejs Vegge; Heine Anton Hansen
Journal:  Chem Sci       Date:  2018-07-23       Impact factor: 9.825

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