Reference health
Molecular-level descriptions of surface chemistry in kinetic models using density functional theory
49/49 checkable references clean · checked 2026-07-22
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
9 without a DOI — not checked. A reference deposited without a DOI is never matched by title or guessed at; it stays outside the checked set, and this line discloses that.
The 49 checked references that resolve
resolves10.1016/S0021-9517(03)00090-3
DFT studies for cleavage of C$z.sbnd;C and C$z.sbnd;O bonds in surface species derived from ethanol on Pt(111)
resolves10.1146/annurev.physchem.53.100301.131630
E<scp>LECTRONIC</scp> S<scp>TRUCTURE AND</scp> C<scp>ATALYSIS ON</scp> M<scp>ETAL</scp> S<scp>URFACES</scp>
resolves10.1016/S0021-9517(02)00040-4
CO vibrational frequencies on methanol synthesis catalysts: a DFT study
resolves10.1103/PhysRevB.59.7413
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
resolves10.1126/science.1064399
Atomic-Resolution in Situ Transmission Electron Microscopy of a Promoter of a Heterogeneous Catalyst
resolves10.1063/1.480097
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
resolves10.1063/1.1329672
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
resolves10.1016/S0021-9517(02)00029-5
The kinetics of methanol oxidation on a supported Pd model catalyst: molecular beam and TR-IRAS experiments
resolves10.1021/la001315v
Thermal Activation of <i>tert</i>-Butyl Nitrite on Pt(111): <i>tert</i>-Butoxy Dehydrogenation and Oxametallacycle Formation
resolves10.1021/ja973609h
First Synthesis, Experimental and Theoretical Vibrational Spectra of an Oxametallacycle on a Metal Surface
resolves10.1023/B:CATL.0000016955.66476.44
Why Au and Cu Are More Selective Than Pt for Preferential Oxidation of CO at Low Temperature
resolves10.1016/S0009-2509(98)00386-8
Construction of a mechanistic model of Fischer–Tropsch synthesis on Ni(1 1 1) and Co(0 0 0 1) surfaces
resolves10.1103/PhysRev.140.A1133
Self-Consistent Equations Including Exchange and Correlation Effects
resolves10.1016/S1381-1169(00)00406-4
Oxametallacycle formation via ring-opening of 1-epoxy-3-butene on Ag(110): a combined experimental/theoretical approach
resolves10.1021/jp003389l
Experimental and Theoretical Probes of the Structure of Oxametallacycle Intermediates Derived from 1-Epoxy-3-butene on Ag(110)
resolves10.1021/ja027366r
Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
resolves10.1016/S0009-2614(99)00233-X
Ab initio study of surface structural changes during methanol synthesis over Zn/Cu(111)
resolves10.1006/jcat.1996.0016
A Microkinetic Analysis of the Water–Gas Shift Reaction under Industrial Conditions
resolves10.1006/jcat.1997.1629
Kinetic Implications of Dynamical Changes in Catalyst Morphology during Methanol Synthesis over Cu/ZnO Catalysts
resolves10.1103/PhysRevB.23.5048
Self-interaction correction to density-functional approximations for many-electron systems
resolves10.1103/PhysRevB.46.6671
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
resolves10.1016/S0013-4686(98)00215-1
A kinetic analysis of distinct reaction pathways in methanol electrocatalysis on Pt(111)
resolves10.1103/PhysRevLett.78.1500
Anomalous Behavior of Ru for Catalytic Oxidation: A Theoretical Study of the Catalytic Reaction<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>CO</mml:mi><mml:mi/><mml:mo>+</mml:mo><mml:mi/><mml:mfrac><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:mfrac><mml:mi/><mml:mrow><mml:msub><mml:mrow><mml:mi>O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mspace/><mml:mrow><mml:msub><mml:mrow><mml:mo>→</mml:mo><mml:mi>CO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1016/S0039-6028(99)00531-2
Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces
resolves10.1139/p80-159
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
resolves10.1063/1.1346685
Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt3Sn(111)
resolves10.1103/PhysRevLett.73.1404
Surface Corrugation in the Dissociative Adsorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on Cu(100)
resolves10.1002/anie.200250845
Atomic‐Scale Evidence for an Enhanced Catalytic Reactivity of Stretched Surfaces
resolves10.1016/S0039-6028(01)01464-9
Adsorption and dissociation of O2 on Cu(): thermochemistry, reaction barrier and the effect of strain
resolves10.1016/S0039-6028(03)00787-8
The adsorption and dissociation of O 2 molecular precursors on Cu: the effect of steps
The 9 references without a DOI — listed, not checked
no DOI — not checkedKinetics of heterogeneous catalytic reactions
no DOI — not checked10.1016/j.ces.2004.09.038_bib7
no DOI — not checked10.1016/j.ces.2004.09.038_bib14
no DOI — not checkedTheoretical surface science and catalysis—calculations and concepts
no DOI — not checked10.1016/j.ces.2004.09.038_bib20
no DOI — not checked10.1016/j.ces.2004.09.038_bib26
no DOI — not checkedKandoi, S., Greeley, J., Sanchez-Castillo, M.A., Evans, S.T., Gokhale, A.A., Dumesic, J.A., Mavrikakis, M., submitted. Direct prediction of experimental methanol decomposition rates on platinum from first principles. Topics in Catalysis, submitted for publication.
no DOI — not checked10.1016/j.ces.2004.09.038_bib35
no DOI — not checked10.1016/j.ces.2004.09.038_bib50
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