Accounting for Bifurcating Pathways in the Screening for CO2 Reduction Catalysts

被引：77

作者：

Calle-Vallejo, Federico ^{[1
,2
,3
]}

Koper, Marc T. M. ^{[1
]}

机构：

[1] Leiden Univ, Leiden Inst Chem, POB 9502, NL-2300 RA Leiden, Netherlands

[2] Univ Barcelona, Dept Ciencia Mat & Quim Fis, Marti I Franques 1, E-08028 Barcelona, Spain

[3] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, Marti I Franques 1, E-08028 Barcelona, Spain

来源：

ACS CATALYSIS | 2017年 / 7卷 / 10期

关键词：

ENERGY SCALING RELATIONS; ELECTROCHEMICAL REDUCTION; OXYGEN REDUCTION; ELECTROREDUCTION; SELECTIVITY; SOLVATION; PLATINUM; COPPER; ELECTROCATALYSIS; CHALLENGES;

D O I：

10.1021/acscatal.7b02917

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

[No abstract available]

引用

页码：7346 / 7351

页数：6

共 53 条

[1] Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces [J].

Abild-Pedersen, F. ;

Greeley, J. ;

Studt, F. ;

Rossmeisl, J. ;

Munter, T. R. ;

Moses, P. G. ;

Skulason, E. ;

Bligaard, T. ;

Norskov, J. K. .

PHYSICAL REVIEW LETTERS, 2007, 99 (01)

[2] Theoretical insight on reactivity trends in CO2 electroreduction across transition metals [J].

Akhade, Sneha A. ;

Luo, Wenjia ;

Nie, Xiaowa ;

Asthagiri, Aravind ;

Janik, Michael J. .

CATALYSIS SCIENCE & TECHNOLOGY, 2016, 6 (04) :1042-1053

[3] Poisoning effect of adsorbed CO during CO2 electroreduction on late transition metals [J].

Akhade, Sneha A. ;

Luo, Wenjia ;

Nie, Xiaowa ;

Bernstein, Nicole J. ;

Asthagiri, Aravind ;

Janik, Michael J. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (38) :20429-20435

[4] The Bronsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis [J].

Bligaard, T ;

Norskov, JK ;

Dahl, S ;

Matthiesen, J ;

Christensen, CH ;

Sehested, J .

JOURNAL OF CATALYSIS, 2004, 224 (01) :206-217

[5] A New Type of Scaling Relations to Assess the Accuracy of Computational Predictions of Catalytic Activities Applied to the Oxygen Evolution Reaction [J].

Briquet, Ludovic G. V. ;

Sarwar, Misbah ;

Mugo, Jane ;

Jones, Glenn ;

Calle-Vallejo, Federico .

CHEMCATCHEM, 2017, 9 (07) :1261-1268

[6] Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces [J].

Calle-Vallejo, F. ;

Martinez, J. I. ;

Garcia-Lastra, J. M. ;

Rossmeisl, J. ;

Koper, M. T. M. .

PHYSICAL REVIEW LETTERS, 2012, 108 (11)

[7] How covalence breaks adsorption-energy scaling relations and solvation restores them [J].

Calle-Vallejo, Federico ;

Krabbe, Alexander ;

Garcia-Lastra, Juan M. .

CHEMICAL SCIENCE, 2017, 8 (01) :124-130

[8] Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors [J].

Calle-Vallejo, Federico ;

Tymoczko, Jakub ;

Colic, Viktor ;

Vu, Quang Huy ;

Pohl, Marcus D. ;

Morgenstern, Karina ;

Loffreda, David ;

Sautet, Philippe ;

Schuhmann, Wolfgang ;

Bandarenka, Aliaksandr S. .

SCIENCE, 2015, 350 (6257) :185-189

[9]

Calle-Vallejo F, 2015, NAT CHEM, V7, P403, DOI [10.1038/NCHEM.2226, 10.1038/nchem.2226]

[10] Theoretical Considerations on the Electroreduction of CO to C2 Species on Cu(100) Electrodes [J].

Calle-Vallejo, Federico ;

Koper, Marc T. M. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2013, 52 (28) :7282-7285

← 1 2 3 4 5 6 →