Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds

New mechanistic insights into the influence of the carbon nitride structure on metal stabilization.

CC-BY-4.0

This dataset derived results are published in:

Manuscript title: Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds

Journal: Natl Sci Rev

DOI: 10.1093/nsr/nwy048

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegMg_PHIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3139.67323582; eV
thumbnail.jpegPHI_sFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3140.92615911; eV
thumbnail.jpegPd_atomFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---1.50156387; eV
thumbnail.jpegPdCl2_molecFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---7.64646806; eV
thumbnail.jpegMg_PTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---1696.17132715; eV
thumbnail.jpegMg_BCNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---1907.83846914; eV
thumbnail.jpegbulk_r_PTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---848.82045666; eV
thumbnail.jpegbulk_n_PTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---848.19503405; eV
thumbnail.jpegbulk_r_PHIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1568.11309154; eV
thumbnail.jpegbulk_n_PHIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1570.11832843; eV
thumbnail.jpegbulk_r_BCNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---237.94685367; eV
thumbnail.jpegbulk_n_BCNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---237.77939618; eV
thumbnail.jpegPHIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3137.57596899; eV
thumbnail.jpegPTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1696.01967053; eV
thumbnail.jpegBCNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1900.47176381; eV
thumbnail.jpegPHI_Mg_Cl2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3149.56901047; eV
thumbnail.jpegPHI_Cl2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3148.11955301; eV
thumbnail.jpegPHI_subFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3141.10762171; eV
thumbnail.jpegPTI_Mg_Cl2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1706.96907646; eV
thumbnail.jpegPTI_Cl2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---1706.80539246; eV
Collection's Items (Sorted by in order): 1 to 20 of 26
RSS Feed RSS Feed RSS Feed